REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1h7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 H N 1.999 121.068 119.070 -0.002 0.000 2.878 2 H HA 0.550 5.112 4.556 0.009 0.000 0.290 2 H C -0.208 175.118 175.328 -0.003 0.000 1.065 2 H CA 0.888 56.932 56.048 -0.006 0.000 1.477 2 H CB 0.675 30.430 29.762 -0.012 0.000 1.484 2 H HN 0.639 nan 8.280 nan 0.000 0.504 3 T N 2.007 116.281 114.554 -0.466 0.000 2.932 3 T HA 0.680 5.036 4.350 0.010 0.000 0.289 3 T C -0.013 174.426 174.700 -0.435 0.000 1.039 3 T CA -0.761 61.152 62.100 -0.311 0.000 1.024 3 T CB 1.420 70.209 68.868 -0.131 0.000 1.090 3 T HN 0.786 nan 8.240 nan 0.000 0.496 4 A N 1.683 124.370 122.820 -0.223 0.000 2.438 4 A HA 0.361 4.686 4.320 0.010 0.000 0.280 4 A C 0.407 177.850 177.584 -0.235 0.000 1.160 4 A CA -0.404 51.487 52.037 -0.244 0.000 0.821 4 A CB -0.582 18.334 19.000 -0.140 0.000 1.101 4 A HN 0.900 nan 8.150 nan 0.000 0.515 5 E N 2.088 122.098 120.200 -0.317 0.000 2.283 5 E HA 0.519 4.874 4.350 0.010 0.000 0.278 5 E C -1.590 174.793 176.600 -0.361 0.000 1.027 5 E CA -0.264 56.021 56.400 -0.191 0.000 0.843 5 E CB 0.517 30.146 29.700 -0.119 0.000 1.062 5 E HN 0.496 nan 8.360 nan 0.000 0.401 6 F N 4.184 124.120 119.950 -0.022 0.000 2.539 6 F HA 0.321 4.853 4.527 0.009 0.000 0.328 6 F C -0.195 175.600 175.800 -0.010 0.000 1.148 6 F CA -0.718 57.273 58.000 -0.014 0.000 0.940 6 F CB 1.051 40.042 39.000 -0.016 0.000 1.194 6 F HN 0.286 nan 8.300 nan 0.000 0.438 7 L N 1.838 123.137 121.223 0.128 0.000 2.436 7 L HA 0.286 4.632 4.340 0.010 0.000 0.265 7 L C 0.485 177.407 176.870 0.087 0.000 1.168 7 L CA -0.589 54.300 54.840 0.082 0.000 0.815 7 L CB 0.763 42.848 42.059 0.043 0.000 1.109 7 L HN 0.573 nan 8.230 nan 0.000 0.462 8 E N 0.951 121.186 120.200 0.057 0.000 2.376 8 E HA 0.071 4.426 4.350 0.010 0.000 0.266 8 E C -0.484 176.138 176.600 0.036 0.000 1.009 8 E CA -0.160 56.266 56.400 0.042 0.000 0.902 8 E CB 0.738 30.455 29.700 0.028 0.000 0.972 8 E HN 0.584 nan 8.360 nan 0.000 0.439 9 T N 1.148 115.721 114.554 0.032 0.000 2.943 9 T HA 0.426 4.782 4.350 0.010 0.000 0.284 9 T C 0.047 174.758 174.700 0.017 0.000 1.015 9 T CA -1.010 61.106 62.100 0.027 0.000 1.042 9 T CB 1.371 70.256 68.868 0.028 0.000 1.055 9 T HN 0.398 nan 8.240 nan 0.000 0.500 10 E N 1.317 121.526 120.200 0.016 0.000 2.283 10 E HA 0.426 4.782 4.350 0.010 0.000 0.267 10 E C -2.277 174.329 176.600 0.010 0.000 1.045 10 E CA -2.029 54.378 56.400 0.011 0.000 0.884 10 E CB 0.319 30.026 29.700 0.011 0.000 1.106 10 E HN 0.506 nan 8.360 nan 0.000 0.408 11 P HA -0.026 nan 4.420 nan 0.000 0.265 11 P C -0.875 176.430 177.300 0.008 0.000 1.187 11 P CA 0.149 63.252 63.100 0.006 0.000 0.766 11 P CB 0.227 31.930 31.700 0.004 0.000 0.820 12 T N 3.051 117.610 114.554 0.008 0.000 2.905 12 T HA -0.010 4.346 4.350 0.010 0.000 0.299 12 T C 0.333 175.039 174.700 0.010 0.000 1.024 12 T CA 0.185 62.291 62.100 0.010 0.000 1.151 12 T CB -0.052 68.821 68.868 0.007 0.000 0.987 12 T HN 0.352 nan 8.240 nan 0.000 0.535 13 E N 2.572 122.780 120.200 0.013 0.000 2.283 13 E HA 0.189 4.545 4.350 0.010 0.000 0.278 13 E C 1.139 177.747 176.600 0.015 0.000 1.027 13 E CA -0.410 55.998 56.400 0.013 0.000 0.843 13 E CB 1.366 31.074 29.700 0.014 0.000 1.062 13 E HN 0.571 nan 8.360 nan 0.000 0.401 14 I N 1.765 122.343 120.570 0.014 0.000 2.264 14 I HA -0.328 3.848 4.170 0.010 0.000 0.248 14 I C 2.469 178.599 176.117 0.021 0.000 1.111 14 I CA 1.451 62.761 61.300 0.016 0.000 1.382 14 I CB -0.251 37.759 38.000 0.015 0.000 1.060 14 I HN 0.476 nan 8.210 nan 0.000 0.418 15 S N -0.493 115.219 115.700 0.020 0.000 2.442 15 S HA -0.136 4.340 4.470 0.010 0.000 0.236 15 S C 1.908 176.524 174.600 0.027 0.000 1.007 15 S CA 1.391 59.605 58.200 0.023 0.000 0.965 15 S CB -0.428 62.784 63.200 0.020 0.000 0.773 15 S HN 0.354 nan 8.310 nan 0.000 0.504 16 S N 0.699 116.415 115.700 0.026 0.000 2.461 16 S HA 0.165 4.641 4.470 0.010 0.000 0.228 16 S C 0.510 175.133 174.600 0.038 0.000 1.005 16 S CA 0.277 58.495 58.200 0.030 0.000 0.942 16 S CB -0.095 63.120 63.200 0.025 0.000 0.776 16 S HN 0.427 nan 8.310 nan 0.000 0.514 17 V N 3.151 123.087 119.914 0.036 0.000 2.304 17 V HA 0.242 4.368 4.120 0.010 0.000 0.262 17 V C 0.379 176.508 176.094 0.059 0.000 1.061 17 V CA -0.047 62.276 62.300 0.038 0.000 0.872 17 V CB 0.866 32.702 31.823 0.022 0.000 1.077 17 V HN 0.230 nan 8.190 nan 0.000 0.480 18 L N 3.901 125.179 121.223 0.092 0.000 2.513 18 L HA 0.265 4.611 4.340 0.010 0.000 0.222 18 L C 2.395 179.383 176.870 0.197 0.000 1.096 18 L CA 1.459 56.396 54.840 0.162 0.000 0.857 18 L CB -0.498 41.689 42.059 0.213 0.000 1.026 18 L HN 0.634 nan 8.230 nan 0.000 0.469 19 A N -0.123 122.724 122.820 0.044 0.000 2.070 19 A HA -0.063 4.263 4.320 0.010 0.000 0.220 19 A C 2.345 179.822 177.584 -0.178 0.000 1.159 19 A CA 1.372 53.277 52.037 -0.220 0.000 0.656 19 A CB -1.097 17.770 19.000 -0.222 0.000 0.800 19 A HN 0.398 nan 8.150 nan 0.000 0.453 20 G N -0.586 108.189 108.800 -0.042 0.000 2.479 20 G HA2 0.037 4.003 3.960 0.010 0.000 0.220 20 G HA3 0.037 4.003 3.960 0.010 0.000 0.220 20 G C 1.242 176.154 174.900 0.020 0.000 1.115 20 G CA 1.073 46.161 45.100 -0.020 0.000 0.757 20 G HN 0.704 nan 8.290 nan 0.000 0.560 21 G N -0.639 108.227 108.800 0.110 0.000 2.939 21 G HA2 0.267 4.233 3.960 0.010 0.000 0.210 21 G HA3 0.267 4.233 3.960 0.010 0.000 0.210 21 G C 0.625 175.679 174.900 0.257 0.000 1.160 21 G CA 0.614 45.827 45.100 0.189 0.000 0.770 21 G HN 0.732 nan 8.290 nan 0.000 0.543 22 Y N -1.191 119.110 120.300 0.000 0.000 2.909 22 Y HA 0.292 4.848 4.550 0.011 0.000 0.239 22 Y C 0.564 176.455 175.900 -0.014 0.000 1.023 22 Y CA -1.012 57.084 58.100 -0.006 0.000 1.124 22 Y CB -0.802 37.662 38.460 0.006 0.000 1.226 22 Y HN 0.085 nan 8.280 nan 0.000 0.652 23 N N -1.042 117.592 118.700 -0.111 0.000 2.270 23 N HA 0.071 4.817 4.740 0.010 0.000 0.198 23 N C -0.209 175.287 175.510 -0.023 0.000 1.117 23 N CA 0.109 53.082 53.050 -0.128 0.000 0.845 23 N CB 0.191 38.592 38.487 -0.143 0.000 0.980 23 N HN 0.531 nan 8.380 nan 0.000 0.486 24 H N -0.615 118.382 119.070 -0.121 0.000 2.930 24 H HA 0.256 4.817 4.556 0.009 0.000 0.371 24 H C -2.252 173.005 175.328 -0.118 0.000 1.169 24 H CA -1.752 54.218 56.048 -0.130 0.000 1.157 24 H CB 2.578 32.232 29.762 -0.182 0.000 1.789 24 H HN -0.239 nan 8.280 nan 0.000 0.547 25 P HA -0.147 nan 4.420 nan 0.000 0.216 25 P C 1.680 178.988 177.300 0.014 0.000 1.150 25 P CA 0.673 63.699 63.100 -0.122 0.000 0.837 25 P CB 0.369 31.942 31.700 -0.213 0.000 0.786 26 L N -0.937 120.404 121.223 0.196 0.000 2.083 26 L HA -0.117 4.228 4.340 0.010 0.000 0.209 26 L C 2.241 178.980 176.870 -0.219 0.000 1.083 26 L CA 1.674 56.515 54.840 0.002 0.000 0.752 26 L CB -1.292 40.711 42.059 -0.094 0.000 0.899 26 L HN -0.143 nan 8.230 nan 0.000 0.433 27 L N -0.876 120.180 121.223 -0.279 0.000 2.046 27 L HA -0.196 4.150 4.340 0.010 0.000 0.208 27 L C 2.698 179.592 176.870 0.039 0.000 1.077 27 L CA 1.252 55.938 54.840 -0.256 0.000 0.747 27 L CB -0.552 41.402 42.059 -0.175 0.000 0.896 27 L HN 0.245 nan 8.230 nan 0.000 0.432 28 R N -0.247 120.285 120.500 0.054 0.000 2.193 28 R HA -0.166 4.180 4.340 0.010 0.000 0.229 28 R C 2.229 178.586 176.300 0.094 0.000 1.110 28 R CA 1.035 57.185 56.100 0.083 0.000 0.988 28 R CB -0.209 30.130 30.300 0.064 0.000 0.871 28 R HN 0.563 nan 8.270 nan 0.000 0.458 29 Q N -0.689 119.178 119.800 0.110 0.000 2.049 29 Q HA -0.142 4.203 4.340 0.010 0.000 0.198 29 Q C 1.630 177.792 176.000 0.271 0.000 0.971 29 Q CA 1.009 56.909 55.803 0.163 0.000 0.833 29 Q CB -0.109 28.727 28.738 0.164 0.000 0.896 29 Q HN 0.340 nan 8.270 nan 0.000 0.434 30 W N 1.716 123.039 121.300 0.040 0.000 2.313 30 W HA -0.179 4.487 4.660 0.010 0.000 0.293 30 W C 1.946 178.482 176.519 0.027 0.000 1.216 30 W CA 0.898 58.262 57.345 0.031 0.000 1.223 30 W CB -0.394 29.085 29.460 0.032 0.000 1.138 30 W HN 0.233 nan 8.180 nan 0.000 0.535 31 Q N -0.015 119.938 119.800 0.255 0.000 2.451 31 Q HA 0.005 4.351 4.340 0.010 0.000 0.206 31 Q C 0.987 177.040 176.000 0.088 0.000 0.947 31 Q CA 0.738 56.627 55.803 0.144 0.000 0.937 31 Q CB -0.590 28.205 28.738 0.094 0.000 1.025 31 Q HN 0.277 nan 8.270 nan 0.000 0.511 32 S N -0.069 115.688 115.700 0.096 0.000 2.565 32 S HA 0.185 4.661 4.470 0.010 0.000 0.274 32 S C 0.725 175.354 174.600 0.049 0.000 1.309 32 S CA -0.545 57.692 58.200 0.063 0.000 1.043 32 S CB 1.317 64.558 63.200 0.069 0.000 0.939 32 S HN 0.124 nan 8.310 nan 0.000 0.504 33 E N 0.937 121.157 120.200 0.034 0.000 2.385 33 E HA 0.059 4.415 4.350 0.010 0.000 0.194 33 E C 0.734 177.347 176.600 0.022 0.000 1.013 33 E CA 0.245 56.659 56.400 0.023 0.000 0.866 33 E CB 0.188 29.898 29.700 0.018 0.000 0.832 33 E HN 0.741 nan 8.360 nan 0.000 0.500 34 R N 0.963 121.481 120.500 0.030 0.000 2.548 34 R HA 0.185 4.531 4.340 0.010 0.000 0.280 34 R C -1.414 174.910 176.300 0.040 0.000 1.061 34 R CA -0.490 55.627 56.100 0.028 0.000 0.915 34 R CB 1.325 31.638 30.300 0.022 0.000 1.210 34 R HN -0.158 nan 8.270 nan 0.000 0.442 35 Q N 2.847 122.673 119.800 0.043 0.000 2.230 35 Q HA 0.259 4.604 4.340 0.010 0.000 0.253 35 Q C -0.629 175.403 176.000 0.054 0.000 0.919 35 Q CA -1.100 54.740 55.803 0.062 0.000 0.908 35 Q CB 1.910 30.691 28.738 0.071 0.000 1.245 35 Q HN 0.471 nan 8.270 nan 0.000 0.437 36 L N 2.719 123.986 121.223 0.072 0.000 2.418 36 L HA 0.162 4.508 4.340 0.010 0.000 0.274 36 L C -0.333 176.572 176.870 0.057 0.000 1.135 36 L CA 0.837 55.703 54.840 0.043 0.000 0.870 36 L CB 0.398 42.479 42.059 0.037 0.000 1.154 36 L HN 0.758 nan 8.230 nan 0.000 0.462 37 T N 0.861 115.427 114.554 0.020 0.000 2.930 37 T HA 0.435 4.791 4.350 0.010 0.000 0.290 37 T C 0.887 175.589 174.700 0.003 0.000 1.052 37 T CA -0.865 61.252 62.100 0.027 0.000 1.017 37 T CB 1.366 70.244 68.868 0.016 0.000 1.137 37 T HN 0.593 nan 8.240 nan 0.000 0.511 38 K N 0.803 121.213 120.400 0.016 0.000 2.097 38 K HA -0.128 4.198 4.320 0.010 0.000 0.206 38 K C 2.074 178.656 176.600 -0.031 0.000 1.049 38 K CA 1.848 58.135 56.287 -0.000 0.000 0.933 38 K CB -0.311 32.196 32.500 0.012 0.000 0.717 38 K HN 0.811 nan 8.250 nan 0.000 0.442 39 N N 0.372 119.051 118.700 -0.036 0.000 2.573 39 N HA -0.132 4.614 4.740 0.010 0.000 0.187 39 N C 1.417 176.878 175.510 -0.083 0.000 1.107 39 N CA 0.430 53.443 53.050 -0.061 0.000 0.918 39 N CB -0.102 38.347 38.487 -0.063 0.000 0.966 39 N HN 0.191 nan 8.380 nan 0.000 0.448 40 M N 0.573 120.128 119.600 -0.075 0.000 2.558 40 M HA 0.169 4.655 4.480 0.010 0.000 0.255 40 M C 0.144 176.384 176.300 -0.101 0.000 1.113 40 M CA 0.397 55.643 55.300 -0.090 0.000 1.097 40 M CB 0.219 32.774 32.600 -0.076 0.000 1.426 40 M HN 0.109 nan 8.290 nan 0.000 0.488 41 L N 1.218 122.388 121.223 -0.088 0.000 2.326 41 L HA 0.425 4.770 4.340 0.010 0.000 0.278 41 L C -0.515 176.317 176.870 -0.063 0.000 1.092 41 L CA -0.296 54.496 54.840 -0.079 0.000 0.810 41 L CB 0.900 42.920 42.059 -0.065 0.000 1.153 41 L HN 0.096 nan 8.230 nan 0.000 0.439 42 I N 3.102 123.632 120.570 -0.066 0.000 2.447 42 I HA 0.291 4.466 4.170 0.010 0.000 0.287 42 I C -0.935 175.192 176.117 0.016 0.000 1.023 42 I CA -0.368 60.901 61.300 -0.052 0.000 1.083 42 I CB 2.099 40.020 38.000 -0.133 0.000 1.245 42 I HN 0.327 nan 8.210 nan 0.000 0.434 43 F N 9.254 129.135 119.950 -0.116 0.000 2.411 43 F HA 0.621 5.153 4.527 0.009 0.000 0.352 43 F C -2.519 173.236 175.800 -0.076 0.000 1.123 43 F CA -3.386 54.558 58.000 -0.092 0.000 1.044 43 F CB 1.264 40.253 39.000 -0.019 0.000 1.135 43 F HN 0.175 nan 8.300 nan 0.000 0.461 44 P HA 0.286 nan 4.420 nan 0.000 0.276 44 P C -1.066 175.851 177.300 -0.638 0.000 1.230 44 P CA 0.035 62.913 63.100 -0.371 0.000 0.776 44 P CB 0.762 32.333 31.700 -0.215 0.000 0.888 45 L N 3.424 124.402 121.223 -0.408 0.000 2.362 45 L HA 0.486 4.832 4.340 0.010 0.000 0.275 45 L C -0.409 176.261 176.870 -0.333 0.000 0.998 45 L CA -0.635 54.006 54.840 -0.332 0.000 0.820 45 L CB 1.152 43.118 42.059 -0.154 0.000 1.270 45 L HN 0.272 nan 8.230 nan 0.000 0.415 46 F N 4.067 123.993 119.950 -0.040 0.000 2.334 46 F HA 0.396 4.929 4.527 0.010 0.000 0.367 46 F C 0.148 175.903 175.800 -0.075 0.000 1.115 46 F CA -0.617 57.360 58.000 -0.038 0.000 1.116 46 F CB 0.926 39.836 39.000 -0.150 0.000 1.230 46 F HN 0.160 nan 8.300 nan 0.000 0.484 47 I N 2.410 123.036 120.570 0.093 0.000 2.315 47 I HA 0.173 4.349 4.170 0.010 0.000 0.291 47 I C 0.485 176.621 176.117 0.031 0.000 1.006 47 I CA -0.292 61.027 61.300 0.031 0.000 1.265 47 I CB 1.159 39.167 38.000 0.012 0.000 1.387 47 I HN 0.402 nan 8.210 nan 0.000 0.475 48 S N 3.724 119.423 115.700 -0.002 0.000 2.601 48 S HA 0.127 4.602 4.470 0.010 0.000 0.271 48 S C 0.889 175.487 174.600 -0.003 0.000 1.305 48 S CA -0.528 57.664 58.200 -0.013 0.000 1.022 48 S CB 0.674 63.854 63.200 -0.033 0.000 0.940 48 S HN 0.662 nan 8.310 nan 0.000 0.525 49 D N 1.767 122.168 120.400 0.002 0.000 2.328 49 D HA -0.006 4.639 4.640 0.010 0.000 0.226 49 D C 0.103 176.401 176.300 -0.004 0.000 1.066 49 D CA 0.042 54.047 54.000 0.009 0.000 0.861 49 D CB -0.421 40.394 40.800 0.024 0.000 0.912 49 D HN 0.293 nan 8.370 nan 0.000 0.521 50 N N 1.238 119.929 118.700 -0.014 0.000 2.439 50 N HA 0.146 4.891 4.740 0.010 0.000 0.249 50 N C -1.927 173.570 175.510 -0.023 0.000 1.003 50 N CA -1.940 51.100 53.050 -0.017 0.000 0.942 50 N CB 1.933 40.410 38.487 -0.018 0.000 1.115 50 N HN -0.214 nan 8.380 nan 0.000 0.505 51 P HA -0.035 nan 4.420 nan 0.000 0.223 51 P C -0.103 177.168 177.300 -0.048 0.000 1.144 51 P CA 1.158 64.230 63.100 -0.047 0.000 0.783 51 P CB 0.406 32.079 31.700 -0.045 0.000 0.771 52 D N -1.663 118.720 120.400 -0.027 0.000 2.395 52 D HA 0.056 4.702 4.640 0.010 0.000 0.213 52 D C 0.061 176.369 176.300 0.013 0.000 1.110 52 D CA 0.057 54.046 54.000 -0.018 0.000 0.835 52 D CB -0.051 40.740 40.800 -0.015 0.000 0.965 52 D HN 0.115 nan 8.370 nan 0.000 0.505 53 D N 0.126 120.534 120.400 0.014 0.000 2.423 53 D HA 0.076 4.722 4.640 0.010 0.000 0.238 53 D C -0.538 175.844 176.300 0.136 0.000 1.142 53 D CA 0.351 54.373 54.000 0.036 0.000 0.884 53 D CB 0.579 41.373 40.800 -0.009 0.000 1.199 53 D HN -0.077 nan 8.370 nan 0.000 0.438 54 F N 1.284 121.192 119.950 -0.070 0.000 2.883 54 F HA 0.118 4.651 4.527 0.010 0.000 0.383 54 F C -0.732 175.029 175.800 -0.065 0.000 1.342 54 F CA -0.343 57.611 58.000 -0.077 0.000 1.150 54 F CB 0.557 39.525 39.000 -0.055 0.000 2.189 54 F HN 0.010 nan 8.300 nan 0.000 0.593 55 T N 2.278 116.711 114.554 -0.201 0.000 2.806 55 T HA 0.266 4.622 4.350 0.010 0.000 0.290 55 T C -0.015 174.528 174.700 -0.263 0.000 0.966 55 T CA -0.487 61.509 62.100 -0.175 0.000 1.060 55 T CB 1.127 69.911 68.868 -0.140 0.000 0.927 55 T HN 0.303 nan 8.240 nan 0.000 0.485 56 E N 2.365 122.452 120.200 -0.189 0.000 2.392 56 E HA 0.169 4.525 4.350 0.010 0.000 0.264 56 E C -0.358 176.129 176.600 -0.188 0.000 1.024 56 E CA -0.044 56.245 56.400 -0.185 0.000 0.903 56 E CB 0.804 30.440 29.700 -0.107 0.000 0.963 56 E HN 0.512 nan 8.360 nan 0.000 0.432 57 I N 3.506 123.949 120.570 -0.211 0.000 2.306 57 I HA 0.018 4.194 4.170 0.010 0.000 0.288 57 I C 0.781 176.795 176.117 -0.171 0.000 1.036 57 I CA -0.352 60.812 61.300 -0.228 0.000 1.221 57 I CB 0.915 38.716 38.000 -0.330 0.000 1.385 57 I HN 0.426 nan 8.210 nan 0.000 0.472 58 D N 2.602 122.918 120.400 -0.140 0.000 2.149 58 D HA -0.164 4.482 4.640 0.010 0.000 0.198 58 D C 2.065 178.304 176.300 -0.102 0.000 0.990 58 D CA 1.814 55.751 54.000 -0.105 0.000 0.839 58 D CB 0.149 40.897 40.800 -0.087 0.000 0.948 58 D HN 0.596 nan 8.370 nan 0.000 0.460 59 S N -0.634 114.996 115.700 -0.115 0.000 2.603 59 S HA 0.030 4.506 4.470 0.010 0.000 0.220 59 S C 0.659 175.203 174.600 -0.093 0.000 0.967 59 S CA -0.314 57.829 58.200 -0.096 0.000 0.920 59 S CB 0.163 63.308 63.200 -0.092 0.000 0.773 59 S HN 0.046 nan 8.310 nan 0.000 0.529 60 L N 2.728 123.881 121.223 -0.116 0.000 2.366 60 L HA 0.589 4.935 4.340 0.010 0.000 0.266 60 L C -2.956 173.900 176.870 -0.022 0.000 1.010 60 L CA -2.408 52.388 54.840 -0.073 0.000 0.879 60 L CB 1.145 43.080 42.059 -0.206 0.000 1.228 60 L HN -0.145 nan 8.230 nan 0.000 0.439 61 P HA 0.141 nan 4.420 nan 0.000 0.261 61 P C -0.208 177.113 177.300 0.035 0.000 1.183 61 P CA 0.487 63.497 63.100 -0.151 0.000 0.761 61 P CB 0.314 31.621 31.700 -0.655 0.000 0.785 62 N N 0.479 119.194 118.700 0.024 0.000 2.753 62 N HA -0.149 4.597 4.740 0.010 0.000 0.251 62 N C -0.511 175.101 175.510 0.169 0.000 1.097 62 N CA 1.027 54.145 53.050 0.114 0.000 0.786 62 N CB -1.211 37.382 38.487 0.176 0.000 1.137 62 N HN 0.335 nan 8.380 nan 0.000 0.566 63 I N 0.781 121.401 120.570 0.083 0.000 2.509 63 I HA 0.345 4.521 4.170 0.010 0.000 0.293 63 I C 0.311 176.344 176.117 -0.140 0.000 1.020 63 I CA -0.458 60.876 61.300 0.057 0.000 1.088 63 I CB 1.878 39.913 38.000 0.059 0.000 1.267 63 I HN -0.069 nan 8.210 nan 0.000 0.430 64 N N 3.721 122.262 118.700 -0.266 0.000 2.381 64 N HA 0.520 5.265 4.740 0.010 0.000 0.294 64 N C -0.529 174.753 175.510 -0.380 0.000 1.216 64 N CA -0.878 51.885 53.050 -0.480 0.000 0.803 64 N CB 1.732 39.577 38.487 -1.070 0.000 1.372 64 N HN 0.407 nan 8.380 nan 0.000 0.500 65 R N 1.277 121.562 120.500 -0.358 0.000 2.229 65 R HA 0.496 4.841 4.340 0.010 0.000 0.328 65 R C -1.077 175.098 176.300 -0.207 0.000 1.009 65 R CA -0.248 55.722 56.100 -0.217 0.000 0.864 65 R CB 0.166 30.345 30.300 -0.202 0.000 1.085 65 R HN 0.575 nan 8.270 nan 0.000 0.453 66 I N 3.616 124.110 120.570 -0.128 0.000 2.436 66 I HA 0.356 4.532 4.170 0.010 0.000 0.289 66 I C 0.669 176.768 176.117 -0.030 0.000 1.010 66 I CA -1.008 60.259 61.300 -0.054 0.000 1.098 66 I CB 2.110 40.048 38.000 -0.103 0.000 1.266 66 I HN 0.708 nan 8.210 nan 0.000 0.434 67 G N 3.615 112.407 108.800 -0.013 0.000 2.528 67 G HA2 0.410 4.376 3.960 0.010 0.000 0.289 67 G HA3 0.410 4.376 3.960 0.010 0.000 0.289 67 G C 0.885 175.714 174.900 -0.119 0.000 1.192 67 G CA -0.486 44.582 45.100 -0.052 0.000 0.921 67 G HN 0.419 nan 8.290 nan 0.000 0.512 68 V N 0.899 120.708 119.914 -0.175 0.000 2.490 68 V HA -0.176 3.949 4.120 0.010 0.000 0.250 68 V C 2.331 178.124 176.094 -0.502 0.000 1.061 68 V CA 1.640 63.722 62.300 -0.363 0.000 1.064 68 V CB -0.422 31.240 31.823 -0.267 0.000 0.670 68 V HN 0.611 nan 8.190 nan 0.000 0.461 69 N N 0.134 118.667 118.700 -0.278 0.000 2.550 69 N HA -0.044 4.702 4.740 0.010 0.000 0.186 69 N C 1.600 176.990 175.510 -0.200 0.000 1.110 69 N CA 0.604 53.514 53.050 -0.232 0.000 0.912 69 N CB -0.095 38.319 38.487 -0.122 0.000 0.968 69 N HN 0.385 nan 8.380 nan 0.000 0.448 70 R N -0.239 120.151 120.500 -0.184 0.000 2.404 70 R HA 0.284 4.630 4.340 0.010 0.000 0.237 70 R C 1.846 178.107 176.300 -0.065 0.000 0.907 70 R CA -0.193 55.837 56.100 -0.117 0.000 1.063 70 R CB -0.059 30.206 30.300 -0.060 0.000 1.134 70 R HN 0.224 nan 8.270 nan 0.000 0.529 71 L N 0.878 121.997 121.223 -0.173 0.000 2.056 71 L HA -0.143 4.202 4.340 0.010 0.000 0.207 71 L C 2.548 179.586 176.870 0.279 0.000 1.078 71 L CA 1.523 56.362 54.840 -0.003 0.000 0.749 71 L CB -0.283 41.647 42.059 -0.215 0.000 0.901 71 L HN 0.091 nan 8.230 nan 0.000 0.433 72 K N 0.035 120.606 120.400 0.286 0.000 2.032 72 K HA -0.242 4.084 4.320 0.010 0.000 0.209 72 K C 1.620 178.464 176.600 0.406 0.000 1.048 72 K CA 2.075 58.719 56.287 0.595 0.000 0.927 72 K CB -0.017 32.713 32.500 0.384 0.000 0.712 72 K HN 0.202 nan 8.250 nan 0.000 0.441 73 D N -0.700 119.826 120.400 0.210 0.000 2.178 73 D HA -0.140 4.506 4.640 0.010 0.000 0.202 73 D C 1.575 177.967 176.300 0.155 0.000 0.974 73 D CA 0.784 54.867 54.000 0.139 0.000 0.841 73 D CB -0.175 40.645 40.800 0.034 0.000 0.953 73 D HN 0.291 nan 8.370 nan 0.000 0.478 74 Y N 0.906 121.244 120.300 0.064 0.000 2.163 74 Y HA -0.061 4.495 4.550 0.009 0.000 0.288 74 Y C 2.023 177.988 175.900 0.108 0.000 1.136 74 Y CA 1.329 59.491 58.100 0.104 0.000 1.147 74 Y CB -0.177 38.395 38.460 0.187 0.000 0.987 74 Y HN -0.087 nan 8.280 nan 0.000 0.509 75 L N -0.180 121.120 121.223 0.127 0.000 2.209 75 L HA -0.078 4.268 4.340 0.010 0.000 0.207 75 L C 2.440 179.211 176.870 -0.166 0.000 1.094 75 L CA 0.924 55.673 54.840 -0.151 0.000 0.790 75 L CB -0.449 41.338 42.059 -0.454 0.000 0.932 75 L HN 0.099 nan 8.230 nan 0.000 0.447 76 K N 0.955 121.439 120.400 0.140 0.000 2.034 76 K HA -0.193 4.133 4.320 0.010 0.000 0.214 76 K C -0.577 176.073 176.600 0.084 0.000 1.051 76 K CA 1.941 58.384 56.287 0.260 0.000 0.931 76 K CB -0.792 31.882 32.500 0.291 0.000 0.715 76 K HN 0.171 nan 8.250 nan 0.000 0.446 77 P HA -0.127 nan 4.420 nan 0.000 0.219 77 P C 1.368 178.623 177.300 -0.075 0.000 1.150 77 P CA 1.211 64.294 63.100 -0.028 0.000 0.814 77 P CB -0.034 31.636 31.700 -0.051 0.000 0.787 78 L N -0.825 120.314 121.223 -0.139 0.000 2.046 78 L HA -0.115 4.231 4.340 0.010 0.000 0.208 78 L C 2.562 179.367 176.870 -0.108 0.000 1.077 78 L CA 1.232 55.974 54.840 -0.164 0.000 0.747 78 L CB -1.148 40.777 42.059 -0.223 0.000 0.896 78 L HN -0.177 nan 8.230 nan 0.000 0.432 79 V N 0.107 119.963 119.914 -0.096 0.000 2.515 79 V HA -0.235 3.890 4.120 0.010 0.000 0.250 79 V C 2.674 178.770 176.094 0.004 0.000 1.058 79 V CA 1.611 63.885 62.300 -0.043 0.000 1.064 79 V CB -0.752 31.060 31.823 -0.019 0.000 0.675 79 V HN 0.468 nan 8.190 nan 0.000 0.461 80 A N -0.453 122.374 122.820 0.012 0.000 2.015 80 A HA -0.144 4.182 4.320 0.010 0.000 0.219 80 A C 2.137 179.723 177.584 0.002 0.000 1.163 80 A CA 1.264 53.315 52.037 0.023 0.000 0.646 80 A CB -0.282 18.737 19.000 0.032 0.000 0.806 80 A HN 0.537 nan 8.150 nan 0.000 0.448 81 K N -1.363 119.024 120.400 -0.022 0.000 2.444 81 K HA 0.244 4.570 4.320 0.010 0.000 0.193 81 K C 0.781 177.367 176.600 -0.024 0.000 1.024 81 K CA 0.475 56.745 56.287 -0.028 0.000 1.077 81 K CB 0.138 32.604 32.500 -0.056 0.000 0.833 81 K HN 0.606 nan 8.250 nan 0.000 0.517 82 G N 1.666 110.454 108.800 -0.021 0.000 2.143 82 G HA2 -0.192 3.774 3.960 0.010 0.000 0.175 82 G HA3 -0.192 3.774 3.960 0.010 0.000 0.175 82 G C -0.291 174.593 174.900 -0.027 0.000 1.004 82 G CA -0.588 44.504 45.100 -0.014 0.000 0.671 82 G HN 0.176 nan 8.290 nan 0.000 0.512 83 L N 0.877 122.073 121.223 -0.044 0.000 2.499 83 L HA 0.570 4.916 4.340 0.010 0.000 0.273 83 L C 1.416 178.272 176.870 -0.024 0.000 1.195 83 L CA 0.337 55.150 54.840 -0.046 0.000 0.882 83 L CB 0.467 42.487 42.059 -0.065 0.000 1.133 83 L HN 0.147 nan 8.230 nan 0.000 0.483 84 R N 2.023 122.511 120.500 -0.019 0.000 2.316 84 R HA 0.304 4.649 4.340 0.010 0.000 0.201 84 R C -0.041 176.270 176.300 0.018 0.000 0.888 84 R CA 0.245 56.337 56.100 -0.013 0.000 1.041 84 R CB 0.204 30.476 30.300 -0.046 0.000 1.115 84 R HN 0.664 nan 8.270 nan 0.000 0.559 85 S N 0.178 115.893 115.700 0.025 0.000 2.541 85 S HA 0.565 5.041 4.470 0.010 0.000 0.271 85 S C -1.120 173.514 174.600 0.058 0.000 1.133 85 S CA -0.615 57.624 58.200 0.065 0.000 0.876 85 S CB 1.667 64.902 63.200 0.058 0.000 1.105 85 S HN -0.015 nan 8.310 nan 0.000 0.470 86 V N 2.250 122.190 119.914 0.043 0.000 2.914 86 V HA 0.777 4.903 4.120 0.010 0.000 0.314 86 V C -0.680 175.379 176.094 -0.059 0.000 1.084 86 V CA -0.900 61.406 62.300 0.010 0.000 0.963 86 V CB 1.651 33.482 31.823 0.013 0.000 1.025 86 V HN 0.931 nan 8.190 nan 0.000 0.432 87 I N 3.558 124.059 120.570 -0.114 0.000 2.389 87 I HA 0.528 4.703 4.170 0.010 0.000 0.288 87 I C -0.873 175.084 176.117 -0.266 0.000 0.999 87 I CA -0.784 60.399 61.300 -0.194 0.000 1.129 87 I CB 1.130 39.017 38.000 -0.189 0.000 1.288 87 I HN 0.667 nan 8.210 nan 0.000 0.444 88 L N 7.679 128.705 121.223 -0.330 0.000 2.312 88 L HA 0.449 4.795 4.340 0.010 0.000 0.281 88 L C -1.171 175.415 176.870 -0.473 0.000 1.070 88 L CA -0.410 54.254 54.840 -0.294 0.000 0.805 88 L CB 0.914 42.835 42.059 -0.230 0.000 1.174 88 L HN 0.492 nan 8.230 nan 0.000 0.434 89 F N 0.499 120.372 119.950 -0.128 0.000 2.477 89 F HA 0.513 5.045 4.527 0.009 0.000 0.335 89 F C 0.807 176.622 175.800 0.025 0.000 1.130 89 F CA -0.663 57.330 58.000 -0.012 0.000 0.948 89 F CB 1.903 40.892 39.000 -0.018 0.000 1.154 89 F HN 0.419 nan 8.300 nan 0.000 0.439 90 G N 1.500 110.447 108.800 0.244 0.000 2.395 90 G HA2 0.513 4.479 3.960 0.010 0.000 0.283 90 G HA3 0.513 4.479 3.960 0.010 0.000 0.283 90 G C -1.065 173.871 174.900 0.060 0.000 1.178 90 G CA -0.473 44.743 45.100 0.192 0.000 0.837 90 G HN 0.484 nan 8.290 nan 0.000 0.518 91 V N 4.613 124.546 119.914 0.032 0.000 2.383 91 V HA 0.255 4.380 4.120 0.010 0.000 0.261 91 V C -2.143 173.924 176.094 -0.044 0.000 0.987 91 V CA -1.368 60.897 62.300 -0.058 0.000 0.853 91 V CB 1.334 33.121 31.823 -0.060 0.000 1.095 91 V HN 0.695 nan 8.190 nan 0.000 0.461 92 P HA 0.293 nan 4.420 nan 0.000 0.281 92 P C 0.209 177.494 177.300 -0.026 0.000 1.286 92 P CA 0.062 63.169 63.100 0.012 0.000 0.772 92 P CB 1.846 33.602 31.700 0.094 0.000 0.862 93 L N 3.227 124.436 121.223 -0.024 0.000 2.664 93 L HA 0.260 4.606 4.340 0.010 0.000 0.233 93 L C 1.231 178.087 176.870 -0.024 0.000 1.113 93 L CA -0.215 54.602 54.840 -0.038 0.000 0.896 93 L CB 0.036 42.066 42.059 -0.049 0.000 1.163 93 L HN 0.285 nan 8.230 nan 0.000 0.497 94 I N 2.055 122.620 120.570 -0.009 0.000 2.668 94 I HA 0.034 4.210 4.170 0.010 0.000 0.285 94 I C -1.840 174.275 176.117 -0.004 0.000 1.168 94 I CA -1.624 59.674 61.300 -0.004 0.000 1.424 94 I CB 0.163 38.165 38.000 0.004 0.000 1.377 94 I HN -0.171 nan 8.210 nan 0.000 0.560 95 P HA 0.046 nan 4.420 nan 0.000 0.268 95 P C 0.660 177.959 177.300 -0.001 0.000 1.208 95 P CA 0.305 63.400 63.100 -0.008 0.000 0.777 95 P CB 0.557 32.252 31.700 -0.009 0.000 0.875 96 G N 1.065 109.865 108.800 -0.001 0.000 2.160 96 G HA2 -0.262 3.703 3.960 0.010 0.000 0.251 96 G HA3 -0.262 3.703 3.960 0.010 0.000 0.251 96 G C 0.821 175.726 174.900 0.009 0.000 1.008 96 G CA 0.632 45.734 45.100 0.003 0.000 0.724 96 G HN 0.511 nan 8.290 nan 0.000 0.514 97 T N -0.258 114.304 114.554 0.014 0.000 3.004 97 T HA 0.165 4.521 4.350 0.010 0.000 0.243 97 T C 1.308 176.031 174.700 0.039 0.000 1.020 97 T CA 0.942 63.061 62.100 0.031 0.000 1.145 97 T CB 0.199 69.093 68.868 0.043 0.000 0.876 97 T HN 0.458 nan 8.240 nan 0.000 0.449 98 K N 2.929 123.343 120.400 0.023 0.000 2.326 98 K HA 0.316 4.642 4.320 0.010 0.000 0.275 98 K C -0.612 175.984 176.600 -0.006 0.000 1.018 98 K CA -0.132 56.162 56.287 0.011 0.000 0.962 98 K CB 0.525 33.008 32.500 -0.028 0.000 0.953 98 K HN 0.395 nan 8.250 nan 0.000 0.475 99 D N 1.797 122.187 120.400 -0.017 0.000 2.626 99 D HA 0.199 4.844 4.640 0.010 0.000 0.278 99 D C -2.578 173.696 176.300 -0.042 0.000 1.211 99 D CA -2.081 51.909 54.000 -0.018 0.000 0.903 99 D CB 0.944 41.745 40.800 0.001 0.000 1.408 99 D HN 0.021 nan 8.370 nan 0.000 0.454 100 P HA -0.022 nan 4.420 nan 0.000 0.222 100 P C 1.100 178.455 177.300 0.093 0.000 1.147 100 P CA 1.250 64.401 63.100 0.084 0.000 0.790 100 P CB 0.209 31.984 31.700 0.124 0.000 0.780 101 V N -6.014 113.919 119.914 0.032 0.000 3.319 101 V HA 0.552 4.678 4.120 0.010 0.000 0.317 101 V C 1.106 177.199 176.094 -0.001 0.000 1.411 101 V CA 0.076 62.388 62.300 0.020 0.000 1.112 101 V CB -0.852 30.970 31.823 -0.003 0.000 1.031 101 V HN 0.207 nan 8.190 nan 0.000 0.448 102 G N 1.220 110.021 108.800 0.002 0.000 2.323 102 G HA2 -0.316 3.650 3.960 0.010 0.000 0.292 102 G HA3 -0.316 3.650 3.960 0.010 0.000 0.292 102 G C 0.558 175.439 174.900 -0.031 0.000 1.040 102 G CA 0.909 46.026 45.100 0.029 0.000 0.942 102 G HN 0.543 nan 8.290 nan 0.000 0.506 103 T N 0.276 114.814 114.554 -0.027 0.000 2.685 103 T HA -0.126 4.230 4.350 0.010 0.000 0.268 103 T C 2.737 177.387 174.700 -0.084 0.000 1.034 103 T CA 2.419 64.489 62.100 -0.050 0.000 1.149 103 T CB -0.225 68.628 68.868 -0.024 0.000 0.860 103 T HN 1.308 nan 8.240 nan 0.000 0.449 104 A N 0.900 123.686 122.820 -0.056 0.000 2.168 104 A HA 0.384 4.709 4.320 0.010 0.000 0.215 104 A C 2.569 179.949 177.584 -0.340 0.000 1.152 104 A CA 1.344 53.339 52.037 -0.070 0.000 0.716 104 A CB -0.811 18.244 19.000 0.092 0.000 0.794 104 A HN 0.500 nan 8.150 nan 0.000 0.465 105 A N 1.212 123.643 122.820 -0.649 0.000 1.958 105 A HA -0.203 4.123 4.320 0.010 0.000 0.221 105 A C 1.302 178.569 177.584 -0.529 0.000 1.178 105 A CA 1.940 53.241 52.037 -1.226 0.000 0.642 105 A CB -0.441 18.108 19.000 -0.751 0.000 0.816 105 A HN 0.629 nan 8.150 nan 0.000 0.453 106 D N -1.140 119.079 120.400 -0.302 0.000 2.593 106 D HA 0.195 4.841 4.640 0.010 0.000 0.241 106 D C -0.360 175.903 176.300 -0.062 0.000 1.257 106 D CA -0.388 53.525 54.000 -0.144 0.000 0.828 106 D CB -0.492 40.169 40.800 -0.232 0.000 1.049 106 D HN 0.217 nan 8.370 nan 0.000 0.490 107 D N 1.647 122.010 120.400 -0.062 0.000 2.412 107 D HA 0.017 4.663 4.640 0.010 0.000 0.257 107 D C -1.312 174.997 176.300 0.015 0.000 1.217 107 D CA -1.597 52.392 54.000 -0.018 0.000 0.897 107 D CB 1.510 42.307 40.800 -0.005 0.000 1.132 107 D HN -0.057 nan 8.370 nan 0.000 0.493 108 P HA -0.075 nan 4.420 nan 0.000 0.221 108 P C 0.676 177.994 177.300 0.030 0.000 1.145 108 P CA 1.073 64.189 63.100 0.026 0.000 0.795 108 P CB 0.147 31.857 31.700 0.017 0.000 0.775 109 A N -0.635 122.201 122.820 0.026 0.000 2.208 109 A HA 0.303 4.629 4.320 0.010 0.000 0.209 109 A C 1.410 179.015 177.584 0.036 0.000 1.161 109 A CA 0.501 52.555 52.037 0.028 0.000 0.782 109 A CB -1.051 17.963 19.000 0.022 0.000 0.816 109 A HN 0.271 nan 8.150 nan 0.000 0.477 110 G N -0.430 108.397 108.800 0.045 0.000 2.562 110 G HA2 0.408 4.373 3.960 0.010 0.000 0.275 110 G HA3 0.408 4.373 3.960 0.010 0.000 0.275 110 G C -1.069 173.869 174.900 0.064 0.000 1.196 110 G CA -0.788 44.353 45.100 0.067 0.000 0.908 110 G HN 0.081 nan 8.290 nan 0.000 0.524 111 P HA -0.103 nan 4.420 nan 0.000 0.217 111 P C 1.952 179.270 177.300 0.030 0.000 1.150 111 P CA 0.634 63.766 63.100 0.054 0.000 0.832 111 P CB 0.132 31.873 31.700 0.068 0.000 0.787 112 V N 0.313 120.241 119.914 0.023 0.000 2.270 112 V HA -0.194 3.932 4.120 0.010 0.000 0.245 112 V C 2.699 178.720 176.094 -0.122 0.000 1.043 112 V CA 1.587 63.819 62.300 -0.114 0.000 1.014 112 V CB -1.001 30.647 31.823 -0.293 0.000 0.645 112 V HN -0.025 nan 8.190 nan 0.000 0.447 113 I N -0.470 120.072 120.570 -0.047 0.000 2.315 113 I HA -0.194 3.982 4.170 0.010 0.000 0.248 113 I C 2.690 178.819 176.117 0.020 0.000 1.117 113 I CA 0.979 62.273 61.300 -0.009 0.000 1.404 113 I CB -0.353 37.680 38.000 0.054 0.000 1.071 113 I HN 0.316 nan 8.210 nan 0.000 0.419 114 Q N 0.528 120.350 119.800 0.036 0.000 2.124 114 Q HA -0.137 4.209 4.340 0.010 0.000 0.202 114 Q C 2.348 178.408 176.000 0.100 0.000 0.977 114 Q CA 1.809 57.651 55.803 0.064 0.000 0.850 114 Q CB -0.710 28.056 28.738 0.047 0.000 0.901 114 Q HN 0.600 nan 8.270 nan 0.000 0.429 115 G N 0.925 109.762 108.800 0.061 0.000 2.404 115 G HA2 -0.193 3.773 3.960 0.010 0.000 0.215 115 G HA3 -0.193 3.773 3.960 0.010 0.000 0.215 115 G C 1.606 176.582 174.900 0.128 0.000 1.174 115 G CA 0.553 45.711 45.100 0.098 0.000 0.780 115 G HN 0.285 nan 8.290 nan 0.000 0.537 116 I N 0.528 121.115 120.570 0.029 0.000 2.127 116 I HA -0.209 3.967 4.170 0.010 0.000 0.241 116 I C 2.828 178.981 176.117 0.059 0.000 1.075 116 I CA 1.353 62.657 61.300 0.007 0.000 1.334 116 I CB -0.171 37.789 38.000 -0.066 0.000 1.040 116 I HN 0.098 nan 8.210 nan 0.000 0.405 117 K N 0.194 120.642 120.400 0.079 0.000 2.097 117 K HA -0.201 4.125 4.320 0.010 0.000 0.206 117 K C 2.164 178.863 176.600 0.164 0.000 1.049 117 K CA 1.487 57.829 56.287 0.092 0.000 0.933 117 K CB -0.483 32.069 32.500 0.088 0.000 0.717 117 K HN 0.210 nan 8.250 nan 0.000 0.442 118 F N 2.215 122.233 119.950 0.113 0.000 2.069 118 F HA -0.198 4.335 4.527 0.009 0.000 0.298 118 F C 2.022 177.989 175.800 0.278 0.000 1.113 118 F CA 1.423 59.539 58.000 0.194 0.000 1.214 118 F CB -0.262 38.804 39.000 0.110 0.000 0.978 118 F HN -0.134 nan 8.300 nan 0.000 0.474 119 I N -0.050 120.641 120.570 0.202 0.000 2.315 119 I HA -0.235 3.940 4.170 0.010 0.000 0.248 119 I C 2.389 178.566 176.117 0.100 0.000 1.117 119 I CA 0.642 62.052 61.300 0.184 0.000 1.404 119 I CB -0.464 37.684 38.000 0.248 0.000 1.071 119 I HN 0.054 nan 8.210 nan 0.000 0.419 120 R N 0.708 121.238 120.500 0.049 0.000 2.081 120 R HA -0.192 4.154 4.340 0.010 0.000 0.235 120 R C 2.038 178.307 176.300 -0.053 0.000 1.131 120 R CA 1.387 57.494 56.100 0.012 0.000 0.960 120 R CB -0.672 29.615 30.300 -0.022 0.000 0.856 120 R HN 0.517 nan 8.270 nan 0.000 0.436 121 E N -0.462 119.676 120.200 -0.105 0.000 2.028 121 E HA -0.150 4.206 4.350 0.010 0.000 0.190 121 E C 1.294 177.619 176.600 -0.459 0.000 0.984 121 E CA 0.990 57.235 56.400 -0.258 0.000 0.800 121 E CB 0.007 29.549 29.700 -0.263 0.000 0.758 121 E HN 0.314 nan 8.360 nan 0.000 0.448 122 Y N -1.491 118.479 120.300 -0.549 0.000 2.490 122 Y HA 0.126 4.682 4.550 0.009 0.000 0.285 122 Y C 0.249 175.600 175.900 -0.916 0.000 1.117 122 Y CA 0.402 58.018 58.100 -0.806 0.000 1.262 122 Y CB 0.623 38.335 38.460 -1.248 0.000 1.043 122 Y HN -0.039 nan 8.280 nan 0.000 0.553 123 F N 0.254 120.166 119.950 -0.063 0.000 2.646 123 F HA 0.356 4.889 4.527 0.010 0.000 0.336 123 F C -2.066 173.734 175.800 0.000 0.000 1.437 123 F CA -2.128 55.867 58.000 -0.008 0.000 1.142 123 F CB 0.912 39.931 39.000 0.031 0.000 1.530 123 F HN -0.159 nan 8.300 nan 0.000 0.591 124 P HA -0.110 nan 4.420 nan 0.000 0.230 124 P C 0.758 178.121 177.300 0.104 0.000 1.158 124 P CA 1.293 64.435 63.100 0.069 0.000 0.769 124 P CB 0.362 32.065 31.700 0.004 0.000 0.807 125 E N -1.101 119.166 120.200 0.112 0.000 2.472 125 E HA 0.058 4.413 4.350 0.010 0.000 0.196 125 E C 0.400 177.052 176.600 0.087 0.000 1.033 125 E CA -0.418 56.033 56.400 0.085 0.000 0.886 125 E CB 0.027 29.768 29.700 0.067 0.000 0.944 125 E HN 0.144 nan 8.360 nan 0.000 0.492 126 L N 1.373 122.674 121.223 0.129 0.000 2.453 126 L HA 0.021 4.367 4.340 0.010 0.000 0.272 126 L C -0.513 176.410 176.870 0.088 0.000 1.182 126 L CA 0.091 54.994 54.840 0.104 0.000 0.858 126 L CB 0.028 42.154 42.059 0.112 0.000 1.120 126 L HN -0.030 nan 8.230 nan 0.000 0.474 127 Y N 5.435 125.676 120.300 -0.098 0.000 2.350 127 Y HA 0.481 5.037 4.550 0.010 0.000 0.340 127 Y C -0.193 175.706 175.900 -0.002 0.000 1.006 127 Y CA -0.424 57.546 58.100 -0.216 0.000 1.166 127 Y CB 0.506 38.809 38.460 -0.262 0.000 1.168 127 Y HN 0.469 nan 8.280 nan 0.000 0.502 128 I N 8.260 128.749 120.570 -0.135 0.000 2.312 128 I HA 0.299 4.474 4.170 0.010 0.000 0.290 128 I C -0.581 175.398 176.117 -0.230 0.000 1.008 128 I CA -0.331 60.916 61.300 -0.087 0.000 1.226 128 I CB 0.851 38.836 38.000 -0.025 0.000 1.371 128 I HN 0.464 nan 8.210 nan 0.000 0.468 129 I N 5.564 126.044 120.570 -0.150 0.000 2.359 129 I HA 0.336 4.512 4.170 0.010 0.000 0.294 129 I C -0.515 175.509 176.117 -0.155 0.000 0.987 129 I CA -0.387 60.841 61.300 -0.120 0.000 1.225 129 I CB 1.501 39.462 38.000 -0.065 0.000 1.366 129 I HN 0.539 nan 8.210 nan 0.000 0.466 130 C N 4.302 123.525 119.300 -0.129 0.000 2.345 130 C HA 0.251 4.717 4.460 0.010 0.000 0.323 130 C C 0.218 175.151 174.990 -0.095 0.000 1.276 130 C CA -0.663 58.235 59.018 -0.199 0.000 1.543 130 C CB 0.721 28.283 27.740 -0.296 0.000 2.211 130 C HN 0.714 nan 8.230 nan 0.000 0.493 131 D N 1.636 121.881 120.400 -0.259 0.000 2.472 131 D HA 0.245 4.890 4.640 0.010 0.000 0.237 131 D C -0.550 175.823 176.300 0.121 0.000 1.141 131 D CA 0.556 54.478 54.000 -0.131 0.000 0.875 131 D CB 0.717 41.215 40.800 -0.503 0.000 1.192 131 D HN 0.314 nan 8.370 nan 0.000 0.450 132 V N 4.628 124.635 119.914 0.155 0.000 2.407 132 V HA 0.471 4.597 4.120 0.010 0.000 0.291 132 V C -0.157 175.993 176.094 0.092 0.000 1.018 132 V CA -0.574 61.824 62.300 0.164 0.000 0.842 132 V CB 0.926 32.808 31.823 0.099 0.000 0.996 132 V HN 0.849 nan 8.190 nan 0.000 0.426 133 C N 4.138 123.520 119.300 0.137 0.000 3.259 133 C HA 0.476 4.942 4.460 0.010 0.000 0.344 133 C C 0.555 175.663 174.990 0.197 0.000 1.401 133 C CA -0.375 58.712 59.018 0.114 0.000 1.219 133 C CB 1.430 29.230 27.740 0.099 0.000 1.521 133 C HN 0.834 nan 8.230 nan 0.000 0.455 134 L N 1.820 123.141 121.223 0.163 0.000 2.664 134 L HA 0.124 4.470 4.340 0.010 0.000 0.233 134 L C 2.192 179.187 176.870 0.208 0.000 1.113 134 L CA 0.614 55.583 54.840 0.216 0.000 0.896 134 L CB -0.289 41.835 42.059 0.108 0.000 1.163 134 L HN 0.941 nan 8.230 nan 0.000 0.497 135 C N -0.968 118.421 119.300 0.149 0.000 2.422 135 C HA -0.083 4.383 4.460 0.010 0.000 0.279 135 C C 1.988 176.959 174.990 -0.032 0.000 1.305 135 C CA 0.188 59.253 59.018 0.078 0.000 1.757 135 C CB -1.014 26.783 27.740 0.095 0.000 1.962 135 C HN 0.483 nan 8.230 nan 0.000 0.499 136 E N -0.643 119.476 120.200 -0.134 0.000 2.511 136 E HA 0.013 4.369 4.350 0.010 0.000 0.196 136 E C 0.696 176.882 176.600 -0.690 0.000 1.066 136 E CA 0.772 56.901 56.400 -0.452 0.000 0.871 136 E CB -0.053 29.281 29.700 -0.611 0.000 0.863 136 E HN 0.933 nan 8.360 nan 0.000 0.520 137 Y N -0.989 119.308 120.300 -0.005 0.000 2.499 137 Y HA 0.096 4.652 4.550 0.009 0.000 0.253 137 Y C 0.739 176.585 175.900 -0.090 0.000 1.105 137 Y CA -0.446 57.637 58.100 -0.029 0.000 1.240 137 Y CB 0.769 39.227 38.460 -0.003 0.000 1.289 137 Y HN -0.099 nan 8.280 nan 0.000 0.534 138 T N -1.494 113.028 114.554 -0.053 0.000 2.882 138 T HA 0.188 4.543 4.350 0.010 0.000 0.287 138 T C 1.282 175.792 174.700 -0.316 0.000 0.992 138 T CA -0.025 61.903 62.100 -0.287 0.000 1.076 138 T CB 1.832 70.316 68.868 -0.640 0.000 0.961 138 T HN 0.240 nan 8.240 nan 0.000 0.490 139 S N 1.530 117.049 115.700 -0.302 0.000 2.399 139 S HA -0.233 4.243 4.470 0.010 0.000 0.231 139 S C 1.571 176.102 174.600 -0.114 0.000 1.022 139 S CA 1.379 59.490 58.200 -0.148 0.000 0.983 139 S CB -0.979 62.189 63.200 -0.053 0.000 0.803 139 S HN 1.035 nan 8.310 nan 0.000 0.480 140 H N -0.395 118.697 119.070 0.037 0.000 2.539 140 H HA 0.555 5.116 4.556 0.009 0.000 0.269 140 H C 1.595 176.906 175.328 -0.029 0.000 0.980 140 H CA -0.051 56.023 56.048 0.043 0.000 1.152 140 H CB -0.691 29.151 29.762 0.133 0.000 1.407 140 H HN 0.422 nan 8.280 nan 0.000 0.564 141 G N 0.142 108.910 108.800 -0.053 0.000 2.189 141 G HA2 -0.335 3.630 3.960 0.010 0.000 0.267 141 G HA3 -0.335 3.630 3.960 0.010 0.000 0.267 141 G C 0.039 174.940 174.900 0.001 0.000 0.975 141 G CA 0.442 45.509 45.100 -0.054 0.000 0.644 141 G HN 0.615 nan 8.290 nan 0.000 0.537 142 H N -0.977 118.325 119.070 0.385 0.000 2.546 142 H HA 0.312 4.874 4.556 0.009 0.000 0.365 142 H C 1.404 176.860 175.328 0.214 0.000 1.220 142 H CA 0.384 56.618 56.048 0.310 0.000 1.386 142 H CB 1.035 30.932 29.762 0.225 0.000 1.510 142 H HN 0.166 nan 8.280 nan 0.000 0.591 143 C N 1.410 120.893 119.300 0.306 0.000 2.522 143 C HA 0.191 4.657 4.460 0.010 0.000 0.271 143 C C 1.565 176.564 174.990 0.014 0.000 1.425 143 C CA 0.493 59.595 59.018 0.141 0.000 1.751 143 C CB -0.838 27.023 27.740 0.201 0.000 1.775 143 C HN 0.772 nan 8.230 nan 0.000 0.557 144 G N -0.734 108.042 108.800 -0.040 0.000 3.086 144 G HA2 0.557 4.523 3.960 0.010 0.000 0.282 144 G HA3 0.557 4.523 3.960 0.010 0.000 0.282 144 G C -1.190 173.709 174.900 -0.003 0.000 1.343 144 G CA -0.157 44.893 45.100 -0.084 0.000 0.895 144 G HN -0.089 nan 8.290 nan 0.000 0.557 145 V N 0.709 120.575 119.914 -0.080 0.000 2.546 145 V HA 0.388 4.514 4.120 0.010 0.000 0.284 145 V C 0.167 176.133 176.094 -0.213 0.000 1.050 145 V CA -0.239 62.015 62.300 -0.076 0.000 0.981 145 V CB 0.978 32.741 31.823 -0.101 0.000 0.990 145 V HN 0.425 nan 8.190 nan 0.000 0.474 146 L N 4.143 125.237 121.223 -0.216 0.000 2.344 146 L HA 0.531 4.876 4.340 0.010 0.000 0.272 146 L C -0.385 176.347 176.870 -0.230 0.000 1.035 146 L CA -0.772 53.896 54.840 -0.287 0.000 0.807 146 L CB 1.005 42.856 42.059 -0.347 0.000 1.237 146 L HN 0.481 nan 8.230 nan 0.000 0.442 147 Y N 0.135 120.369 120.300 -0.110 0.000 2.258 147 Y HA -0.047 4.508 4.550 0.009 0.000 0.345 147 Y C 1.475 177.333 175.900 -0.070 0.000 1.303 147 Y CA -0.061 57.994 58.100 -0.075 0.000 1.537 147 Y CB 0.294 38.713 38.460 -0.068 0.000 1.383 147 Y HN 0.559 nan 8.280 nan 0.000 0.606 148 D N 0.007 120.494 120.400 0.144 0.000 2.219 148 D HA -0.154 4.491 4.640 0.010 0.000 0.205 148 D C 1.283 177.605 176.300 0.036 0.000 0.970 148 D CA 1.513 55.549 54.000 0.060 0.000 0.851 148 D CB -0.338 40.488 40.800 0.043 0.000 0.943 148 D HN 0.665 nan 8.370 nan 0.000 0.488 149 D N -0.203 120.223 120.400 0.044 0.000 2.363 149 D HA 0.004 4.650 4.640 0.010 0.000 0.226 149 D C 1.533 177.836 176.300 0.004 0.000 1.020 149 D CA 0.905 54.912 54.000 0.012 0.000 0.892 149 D CB -0.249 40.545 40.800 -0.011 0.000 0.900 149 D HN 0.243 nan 8.370 nan 0.000 0.531 150 G N 0.210 109.005 108.800 -0.008 0.000 2.179 150 G HA2 -0.289 3.677 3.960 0.010 0.000 0.260 150 G HA3 -0.289 3.677 3.960 0.010 0.000 0.260 150 G C 0.521 175.346 174.900 -0.124 0.000 0.977 150 G CA 0.742 45.794 45.100 -0.079 0.000 0.641 150 G HN 0.800 nan 8.290 nan 0.000 0.533 151 T N -0.824 113.715 114.554 -0.025 0.000 2.874 151 T HA 0.684 5.039 4.350 0.010 0.000 0.281 151 T C 0.819 175.487 174.700 -0.052 0.000 0.994 151 T CA -0.887 61.201 62.100 -0.020 0.000 1.015 151 T CB 1.635 70.542 68.868 0.065 0.000 1.028 151 T HN 0.338 nan 8.240 nan 0.000 0.523 152 I N 2.757 123.255 120.570 -0.119 0.000 2.556 152 I HA 0.083 4.259 4.170 0.010 0.000 0.284 152 I C 0.767 176.725 176.117 -0.265 0.000 1.114 152 I CA -0.146 61.008 61.300 -0.243 0.000 1.418 152 I CB 0.220 38.033 38.000 -0.311 0.000 1.394 152 I HN 0.749 nan 8.210 nan 0.000 0.552 153 N N 6.961 125.330 118.700 -0.553 0.000 2.437 153 N HA 0.084 4.830 4.740 0.010 0.000 0.243 153 N C 1.013 176.299 175.510 -0.374 0.000 1.041 153 N CA -0.049 52.478 53.050 -0.873 0.000 0.940 153 N CB 0.670 38.453 38.487 -1.173 0.000 1.133 153 N HN 0.513 nan 8.380 nan 0.000 0.506 154 R N 3.016 123.407 120.500 -0.181 0.000 2.080 154 R HA -0.176 4.170 4.340 0.010 0.000 0.236 154 R C 1.402 177.637 176.300 -0.108 0.000 1.137 154 R CA 1.771 57.803 56.100 -0.113 0.000 0.943 154 R CB -0.049 30.227 30.300 -0.040 0.000 0.846 154 R HN 0.735 nan 8.270 nan 0.000 0.431 155 E N 0.009 120.159 120.200 -0.083 0.000 2.051 155 E HA -0.248 4.108 4.350 0.010 0.000 0.192 155 E C 2.203 178.753 176.600 -0.084 0.000 0.991 155 E CA 1.334 57.697 56.400 -0.062 0.000 0.799 155 E CB -0.039 29.644 29.700 -0.029 0.000 0.748 155 E HN 0.215 nan 8.360 nan 0.000 0.449 156 R N -0.089 120.338 120.500 -0.122 0.000 2.092 156 R HA -0.067 4.279 4.340 0.010 0.000 0.231 156 R C 2.391 178.623 176.300 -0.113 0.000 1.119 156 R CA 1.640 57.670 56.100 -0.117 0.000 0.970 156 R CB -0.062 30.148 30.300 -0.150 0.000 0.864 156 R HN 0.071 nan 8.270 nan 0.000 0.440 157 S N -0.052 115.564 115.700 -0.139 0.000 2.356 157 S HA -0.141 4.335 4.470 0.010 0.000 0.223 157 S C 1.972 176.515 174.600 -0.094 0.000 1.032 157 S CA 1.428 59.555 58.200 -0.122 0.000 1.005 157 S CB -0.278 62.830 63.200 -0.152 0.000 0.867 157 S HN 0.429 nan 8.310 nan 0.000 0.449 158 V N -0.019 119.843 119.914 -0.086 0.000 2.626 158 V HA -0.037 4.089 4.120 0.010 0.000 0.252 158 V C 2.176 178.232 176.094 -0.063 0.000 1.067 158 V CA 1.955 64.215 62.300 -0.067 0.000 1.081 158 V CB -1.016 30.775 31.823 -0.054 0.000 0.686 158 V HN 0.439 nan 8.190 nan 0.000 0.468 159 S N 0.592 116.253 115.700 -0.065 0.000 2.368 159 S HA -0.240 4.235 4.470 0.010 0.000 0.225 159 S C 2.201 176.759 174.600 -0.069 0.000 1.030 159 S CA 2.047 60.211 58.200 -0.060 0.000 0.999 159 S CB -0.422 62.744 63.200 -0.056 0.000 0.844 159 S HN 0.703 nan 8.310 nan 0.000 0.459 160 R N 0.754 121.208 120.500 -0.076 0.000 2.062 160 R HA 0.173 4.518 4.340 0.010 0.000 0.229 160 R C 2.213 178.451 176.300 -0.103 0.000 1.128 160 R CA 1.458 57.507 56.100 -0.085 0.000 0.960 160 R CB -0.769 29.485 30.300 -0.077 0.000 0.855 160 R HN 0.455 nan 8.270 nan 0.000 0.432 161 L N -0.024 121.144 121.223 -0.091 0.000 2.046 161 L HA -0.083 4.262 4.340 0.010 0.000 0.208 161 L C 2.509 179.315 176.870 -0.105 0.000 1.077 161 L CA 1.388 56.170 54.840 -0.096 0.000 0.747 161 L CB -0.614 41.405 42.059 -0.067 0.000 0.896 161 L HN 0.328 nan 8.230 nan 0.000 0.432 162 A N 0.062 122.832 122.820 -0.084 0.000 1.908 162 A HA -0.209 4.116 4.320 0.010 0.000 0.218 162 A C 2.557 180.081 177.584 -0.099 0.000 1.181 162 A CA 1.819 53.811 52.037 -0.076 0.000 0.627 162 A CB -0.805 18.162 19.000 -0.056 0.000 0.818 162 A HN 0.400 nan 8.150 nan 0.000 0.445 163 A N -0.541 122.214 122.820 -0.108 0.000 1.883 163 A HA -0.059 4.267 4.320 0.010 0.000 0.217 163 A C 2.257 179.725 177.584 -0.194 0.000 1.186 163 A CA 1.986 53.948 52.037 -0.125 0.000 0.624 163 A CB -1.043 17.889 19.000 -0.114 0.000 0.822 163 A HN 0.427 nan 8.150 nan 0.000 0.444 164 V N -0.196 119.560 119.914 -0.262 0.000 2.295 164 V HA -0.259 3.867 4.120 0.010 0.000 0.246 164 V C 3.079 178.822 176.094 -0.585 0.000 1.049 164 V CA 2.037 64.050 62.300 -0.479 0.000 1.024 164 V CB -1.345 30.183 31.823 -0.491 0.000 0.648 164 V HN 0.639 nan 8.190 nan 0.000 0.447 165 A N -0.211 122.410 122.820 -0.333 0.000 1.883 165 A HA -0.186 4.139 4.320 0.010 0.000 0.217 165 A C 2.396 179.914 177.584 -0.111 0.000 1.186 165 A CA 2.244 54.169 52.037 -0.186 0.000 0.624 165 A CB -0.804 18.155 19.000 -0.068 0.000 0.822 165 A HN 0.337 nan 8.150 nan 0.000 0.444 166 V N 0.956 120.808 119.914 -0.105 0.000 2.343 166 V HA -0.262 3.864 4.120 0.010 0.000 0.247 166 V C 2.302 178.361 176.094 -0.058 0.000 1.051 166 V CA 2.140 64.404 62.300 -0.061 0.000 1.036 166 V CB -0.956 30.833 31.823 -0.056 0.000 0.654 166 V HN 0.556 nan 8.190 nan 0.000 0.451 167 N N -0.701 117.930 118.700 -0.115 0.000 2.188 167 N HA -0.133 4.612 4.740 0.010 0.000 0.184 167 N C 1.807 177.339 175.510 0.037 0.000 1.018 167 N CA 1.562 54.569 53.050 -0.072 0.000 0.858 167 N CB -0.389 38.021 38.487 -0.128 0.000 0.989 167 N HN 0.627 nan 8.380 nan 0.000 0.426 168 Y N 1.108 121.372 120.300 -0.059 0.000 2.181 168 Y HA -0.178 4.378 4.550 0.009 0.000 0.288 168 Y C 2.523 178.380 175.900 -0.072 0.000 1.146 168 Y CA 0.553 58.615 58.100 -0.063 0.000 1.164 168 Y CB -0.113 38.311 38.460 -0.061 0.000 0.982 168 Y HN 0.068 nan 8.280 nan 0.000 0.515 169 A N 0.612 123.491 122.820 0.099 0.000 1.908 169 A HA -0.242 4.084 4.320 0.010 0.000 0.218 169 A C 2.064 179.639 177.584 -0.015 0.000 1.181 169 A CA 1.903 53.948 52.037 0.012 0.000 0.627 169 A CB -0.559 18.443 19.000 0.003 0.000 0.818 169 A HN 0.387 nan 8.150 nan 0.000 0.445 170 K N -0.519 119.881 120.400 -0.001 0.000 2.147 170 K HA -0.054 4.272 4.320 0.010 0.000 0.205 170 K C 2.051 178.644 176.600 -0.011 0.000 1.049 170 K CA 1.054 57.336 56.287 -0.009 0.000 0.936 170 K CB -0.262 32.234 32.500 -0.006 0.000 0.722 170 K HN 0.462 nan 8.250 nan 0.000 0.446 171 A N -0.095 122.728 122.820 0.005 0.000 2.167 171 A HA 0.098 4.424 4.320 0.010 0.000 0.214 171 A C 1.479 179.036 177.584 -0.045 0.000 1.151 171 A CA 1.311 53.347 52.037 -0.002 0.000 0.735 171 A CB -0.074 18.944 19.000 0.030 0.000 0.802 171 A HN 0.447 nan 8.150 nan 0.000 0.467 172 G N -2.741 106.008 108.800 -0.085 0.000 2.273 172 G HA2 0.235 4.201 3.960 0.010 0.000 0.162 172 G HA3 0.235 4.201 3.960 0.010 0.000 0.162 172 G C 0.353 175.075 174.900 -0.296 0.000 1.006 172 G CA -0.011 44.986 45.100 -0.173 0.000 0.704 172 G HN 1.365 nan 8.290 nan 0.000 0.487 173 A N 0.006 122.704 122.820 -0.204 0.000 2.477 173 A HA 0.599 4.925 4.320 0.010 0.000 0.246 173 A C 0.884 178.290 177.584 -0.297 0.000 1.078 173 A CA 0.991 52.883 52.037 -0.243 0.000 0.770 173 A CB 0.092 19.021 19.000 -0.118 0.000 1.011 173 A HN 0.537 nan 8.150 nan 0.000 0.494 174 H N 0.325 119.225 119.070 -0.284 0.000 2.482 174 H HA 0.146 4.708 4.556 0.010 0.000 0.286 174 H C 0.520 175.743 175.328 -0.174 0.000 1.017 174 H CA 1.400 57.256 56.048 -0.321 0.000 1.322 174 H CB 0.377 29.645 29.762 -0.823 0.000 1.426 174 H HN 0.649 nan 8.280 nan 0.000 0.546 175 C N 1.047 120.310 119.300 -0.062 0.000 2.783 175 C HA 0.621 5.087 4.460 0.010 0.000 0.312 175 C C -0.939 174.102 174.990 0.085 0.000 1.182 175 C CA -0.776 58.306 59.018 0.105 0.000 1.432 175 C CB 0.304 28.135 27.740 0.152 0.000 1.933 175 C HN 0.204 nan 8.230 nan 0.000 0.473 176 V N 3.118 123.120 119.914 0.145 0.000 2.513 176 V HA 0.954 5.080 4.120 0.010 0.000 0.299 176 V C 0.051 176.247 176.094 0.169 0.000 1.035 176 V CA -0.205 62.180 62.300 0.142 0.000 0.889 176 V CB 1.386 33.287 31.823 0.130 0.000 0.988 176 V HN 1.520 nan 8.190 nan 0.000 0.440 177 A N 5.238 128.166 122.820 0.181 0.000 2.709 177 A HA 0.808 5.134 4.320 0.010 0.000 0.332 177 A C -2.832 174.963 177.584 0.353 0.000 1.241 177 A CA -1.609 50.589 52.037 0.268 0.000 0.782 177 A CB 0.738 19.881 19.000 0.239 0.000 1.109 177 A HN 0.714 nan 8.150 nan 0.000 0.472 178 P HA 0.129 nan 4.420 nan 0.000 0.276 178 P C 0.642 177.991 177.300 0.081 0.000 1.264 178 P CA 0.273 63.456 63.100 0.137 0.000 0.769 178 P CB 1.148 32.902 31.700 0.090 0.000 0.840 179 S N 0.804 116.360 115.700 -0.239 0.000 2.602 179 S HA 0.039 4.514 4.470 0.010 0.000 0.240 179 S C 0.902 175.305 174.600 -0.328 0.000 0.992 179 S CA -0.354 57.392 58.200 -0.756 0.000 0.971 179 S CB -0.487 61.844 63.200 -1.450 0.000 0.855 179 S HN 0.420 nan 8.310 nan 0.000 0.481 180 D N 0.756 121.087 120.400 -0.115 0.000 2.271 180 D HA -0.042 4.604 4.640 0.010 0.000 0.206 180 D C 0.864 177.212 176.300 0.081 0.000 0.967 180 D CA 0.210 54.205 54.000 -0.009 0.000 0.867 180 D CB -0.322 40.462 40.800 -0.026 0.000 0.960 180 D HN 0.242 nan 8.370 nan 0.000 0.509 181 M N 0.097 119.720 119.600 0.039 0.000 2.818 181 M HA -0.181 4.305 4.480 0.010 0.000 0.194 181 M C -0.524 175.817 176.300 0.069 0.000 0.586 181 M CA 0.438 55.776 55.300 0.065 0.000 0.664 181 M CB -2.161 30.490 32.600 0.086 0.000 2.418 181 M HN 0.193 nan 8.290 nan 0.000 0.517 182 I N 0.701 121.273 120.570 0.003 0.000 2.365 182 I HA 0.142 4.318 4.170 0.010 0.000 0.291 182 I C 0.786 176.888 176.117 -0.025 0.000 1.004 182 I CA -0.649 60.625 61.300 -0.043 0.000 1.311 182 I CB 0.844 38.773 38.000 -0.118 0.000 1.401 182 I HN -0.006 nan 8.210 nan 0.000 0.491 183 D N 5.451 125.840 120.400 -0.017 0.000 2.531 183 D HA 0.077 4.723 4.640 0.010 0.000 0.239 183 D C 1.148 177.439 176.300 -0.015 0.000 1.144 183 D CA 1.313 55.308 54.000 -0.009 0.000 0.869 183 D CB 0.722 41.520 40.800 -0.003 0.000 1.160 183 D HN 0.925 nan 8.370 nan 0.000 0.484 184 G N 3.140 111.934 108.800 -0.010 0.000 2.162 184 G HA2 -0.372 3.594 3.960 0.010 0.000 0.260 184 G HA3 -0.372 3.594 3.960 0.010 0.000 0.260 184 G C 1.374 176.265 174.900 -0.015 0.000 0.976 184 G CA 0.633 45.726 45.100 -0.011 0.000 0.655 184 G HN 0.589 nan 8.290 nan 0.000 0.533 185 R N 0.559 121.049 120.500 -0.016 0.000 2.148 185 R HA 0.020 4.366 4.340 0.010 0.000 0.227 185 R C 2.149 178.443 176.300 -0.010 0.000 1.103 185 R CA 1.744 57.832 56.100 -0.019 0.000 0.983 185 R CB -0.517 29.770 30.300 -0.023 0.000 0.874 185 R HN 0.442 nan 8.270 nan 0.000 0.451 186 I N 1.722 122.291 120.570 -0.001 0.000 2.226 186 I HA -0.171 4.004 4.170 0.010 0.000 0.245 186 I C 2.796 178.909 176.117 -0.007 0.000 1.100 186 I CA 1.208 62.509 61.300 0.001 0.000 1.374 186 I CB -1.145 36.859 38.000 0.006 0.000 1.057 186 I HN 0.264 nan 8.210 nan 0.000 0.413 187 R N 1.075 121.569 120.500 -0.010 0.000 2.083 187 R HA -0.230 4.115 4.340 0.010 0.000 0.237 187 R C 1.816 178.107 176.300 -0.014 0.000 1.137 187 R CA 2.334 58.426 56.100 -0.012 0.000 0.951 187 R CB -0.169 30.124 30.300 -0.011 0.000 0.851 187 R HN 0.269 nan 8.270 nan 0.000 0.434 188 D N -0.070 120.319 120.400 -0.017 0.000 2.149 188 D HA -0.057 4.588 4.640 0.010 0.000 0.201 188 D C 1.858 178.144 176.300 -0.023 0.000 0.972 188 D CA 1.085 55.072 54.000 -0.022 0.000 0.835 188 D CB 0.052 40.835 40.800 -0.028 0.000 0.966 188 D HN 0.271 nan 8.370 nan 0.000 0.476 189 I N 0.263 120.820 120.570 -0.021 0.000 2.179 189 I HA -0.259 3.917 4.170 0.010 0.000 0.242 189 I C 2.192 178.301 176.117 -0.013 0.000 1.088 189 I CA 0.960 62.248 61.300 -0.020 0.000 1.357 189 I CB -0.087 37.907 38.000 -0.010 0.000 1.051 189 I HN -0.084 nan 8.210 nan 0.000 0.409 190 K N 1.063 121.456 120.400 -0.011 0.000 2.026 190 K HA -0.223 4.103 4.320 0.010 0.000 0.208 190 K C 2.195 178.791 176.600 -0.007 0.000 1.048 190 K CA 1.410 57.691 56.287 -0.010 0.000 0.929 190 K CB -0.186 32.304 32.500 -0.016 0.000 0.713 190 K HN -0.066 nan 8.250 nan 0.000 0.439 191 R N 0.038 120.532 120.500 -0.010 0.000 2.091 191 R HA -0.035 4.310 4.340 0.010 0.000 0.238 191 R C 2.149 178.444 176.300 -0.009 0.000 1.136 191 R CA 2.156 58.250 56.100 -0.009 0.000 0.959 191 R CB -1.226 29.067 30.300 -0.012 0.000 0.856 191 R HN 0.350 nan 8.270 nan 0.000 0.437 192 G N 0.394 109.186 108.800 -0.015 0.000 2.446 192 G HA2 -0.232 3.734 3.960 0.010 0.000 0.217 192 G HA3 -0.232 3.734 3.960 0.010 0.000 0.217 192 G C 1.476 176.370 174.900 -0.009 0.000 1.168 192 G CA 1.040 46.129 45.100 -0.018 0.000 0.771 192 G HN 0.344 nan 8.290 nan 0.000 0.551 193 L N -0.000 121.221 121.223 -0.004 0.000 2.093 193 L HA 0.018 4.364 4.340 0.010 0.000 0.208 193 L C 2.851 179.737 176.870 0.026 0.000 1.085 193 L CA 0.525 55.370 54.840 0.008 0.000 0.755 193 L CB -0.339 41.726 42.059 0.010 0.000 0.904 193 L HN 0.194 nan 8.230 nan 0.000 0.435 194 I N 0.068 120.652 120.570 0.022 0.000 2.163 194 I HA -0.314 3.862 4.170 0.010 0.000 0.243 194 I C 2.175 178.306 176.117 0.023 0.000 1.085 194 I CA 1.228 62.545 61.300 0.029 0.000 1.347 194 I CB -0.416 37.593 38.000 0.015 0.000 1.044 194 I HN 0.348 nan 8.210 nan 0.000 0.408 195 N N 0.991 119.697 118.700 0.010 0.000 2.289 195 N HA -0.097 4.649 4.740 0.010 0.000 0.184 195 N C 1.556 177.072 175.510 0.010 0.000 1.016 195 N CA 1.437 54.490 53.050 0.005 0.000 0.872 195 N CB -0.241 38.244 38.487 -0.003 0.000 0.973 195 N HN 0.350 nan 8.380 nan 0.000 0.433 196 A N 0.218 123.046 122.820 0.014 0.000 2.278 196 A HA 0.130 4.456 4.320 0.010 0.000 0.212 196 A C 0.210 177.818 177.584 0.041 0.000 1.213 196 A CA -0.154 51.893 52.037 0.017 0.000 0.840 196 A CB -0.650 18.354 19.000 0.006 0.000 0.866 196 A HN 0.425 nan 8.150 nan 0.000 0.489 197 N N -1.668 117.069 118.700 0.062 0.000 2.740 197 N HA -0.164 4.581 4.740 0.010 0.000 0.248 197 N C 0.141 175.768 175.510 0.195 0.000 1.062 197 N CA 0.790 53.911 53.050 0.119 0.000 0.704 197 N CB -1.273 37.268 38.487 0.090 0.000 0.968 197 N HN 0.518 nan 8.380 nan 0.000 0.547 198 L N -1.893 119.402 121.223 0.120 0.000 3.086 198 L HA 0.368 4.714 4.340 0.010 0.000 0.274 198 L C 1.927 178.793 176.870 -0.008 0.000 1.184 198 L CA 0.317 55.164 54.840 0.011 0.000 1.002 198 L CB 0.347 42.398 42.059 -0.013 0.000 1.383 198 L HN 0.345 nan 8.230 nan 0.000 0.582 199 A N 0.344 123.224 122.820 0.100 0.000 2.067 199 A HA -0.205 4.121 4.320 0.010 0.000 0.219 199 A C 1.882 179.513 177.584 0.079 0.000 1.158 199 A CA 1.703 53.780 52.037 0.068 0.000 0.661 199 A CB -0.801 18.240 19.000 0.068 0.000 0.801 199 A HN 0.724 nan 8.150 nan 0.000 0.452 200 H N -2.128 116.955 119.070 0.022 0.000 2.551 200 H HA 0.254 4.816 4.556 0.009 0.000 0.266 200 H C 1.349 176.710 175.328 0.055 0.000 0.977 200 H CA 1.102 57.168 56.048 0.030 0.000 1.163 200 H CB 0.080 29.856 29.762 0.024 0.000 1.381 200 H HN 0.399 nan 8.280 nan 0.000 0.581 201 K N 0.362 120.534 120.400 -0.380 0.000 2.412 201 K HA 0.166 4.492 4.320 0.010 0.000 0.202 201 K C -0.314 176.272 176.600 -0.023 0.000 1.102 201 K CA 0.199 56.342 56.287 -0.240 0.000 1.027 201 K CB 1.327 33.608 32.500 -0.365 0.000 0.931 201 K HN 0.097 nan 8.250 nan 0.000 0.557 202 T N 1.586 116.145 114.554 0.008 0.000 2.833 202 T HA 0.275 4.631 4.350 0.010 0.000 0.297 202 T C -1.048 173.744 174.700 0.155 0.000 1.015 202 T CA -0.560 61.591 62.100 0.085 0.000 0.963 202 T CB 0.695 69.584 68.868 0.035 0.000 0.955 202 T HN 0.037 nan 8.240 nan 0.000 0.449 203 F N 3.931 123.942 119.950 0.101 0.000 2.456 203 F HA 0.425 4.957 4.527 0.009 0.000 0.358 203 F C 0.000 175.847 175.800 0.078 0.000 1.095 203 F CA -0.383 57.679 58.000 0.103 0.000 1.216 203 F CB 0.614 39.720 39.000 0.176 0.000 1.125 203 F HN 0.232 nan 8.300 nan 0.000 0.549 204 V N 8.334 128.224 119.914 -0.042 0.000 2.318 204 V HA 0.158 4.284 4.120 0.010 0.000 0.271 204 V C -0.431 175.716 176.094 0.088 0.000 1.030 204 V CA -0.640 61.685 62.300 0.042 0.000 0.844 204 V CB 0.920 32.721 31.823 -0.036 0.000 1.015 204 V HN 0.557 nan 8.190 nan 0.000 0.460 205 L N 5.535 126.942 121.223 0.307 0.000 2.321 205 L HA 0.483 4.829 4.340 0.010 0.000 0.272 205 L C 0.452 177.424 176.870 0.170 0.000 1.050 205 L CA 0.539 55.570 54.840 0.318 0.000 0.893 205 L CB 1.164 43.414 42.059 0.317 0.000 1.272 205 L HN 0.597 nan 8.230 nan 0.000 0.435 206 S N 3.634 119.411 115.700 0.129 0.000 2.528 206 S HA 0.276 4.752 4.470 0.010 0.000 0.277 206 S C -0.397 174.297 174.600 0.157 0.000 1.297 206 S CA -0.282 58.004 58.200 0.145 0.000 1.052 206 S CB 0.185 63.440 63.200 0.092 0.000 0.917 206 S HN 0.403 nan 8.310 nan 0.000 0.492 207 Y N 4.074 124.406 120.300 0.054 0.000 2.573 207 Y HA 0.310 4.866 4.550 0.010 0.000 0.346 207 Y C 1.193 177.095 175.900 0.003 0.000 1.198 207 Y CA -0.373 57.751 58.100 0.039 0.000 1.627 207 Y CB -0.675 37.803 38.460 0.031 0.000 1.457 207 Y HN 0.817 nan 8.280 nan 0.000 0.483 208 A N 2.457 125.347 122.820 0.116 0.000 1.935 208 A HA 0.403 4.729 4.320 0.010 0.000 0.214 208 A C 1.400 178.976 177.584 -0.013 0.000 1.178 208 A CA 0.759 52.826 52.037 0.050 0.000 0.640 208 A CB -0.026 18.998 19.000 0.039 0.000 0.825 208 A HN 0.557 nan 8.150 nan 0.000 0.447 209 A N 0.343 123.156 122.820 -0.013 0.000 2.664 209 A HA 0.555 4.881 4.320 0.010 0.000 0.338 209 A C -0.203 177.277 177.584 -0.172 0.000 1.280 209 A CA -0.454 51.498 52.037 -0.143 0.000 0.809 209 A CB -0.105 18.904 19.000 0.016 0.000 1.114 209 A HN 0.286 nan 8.150 nan 0.000 0.479 210 K N 2.513 122.744 120.400 -0.282 0.000 2.358 210 K HA 0.653 4.979 4.320 0.010 0.000 0.260 210 K C -1.693 174.716 176.600 -0.318 0.000 0.956 210 K CA -0.418 55.787 56.287 -0.136 0.000 0.834 210 K CB 0.769 33.268 32.500 -0.002 0.000 1.102 210 K HN 0.348 nan 8.250 nan 0.000 0.431 211 F N 1.566 121.434 119.950 -0.137 0.000 2.425 211 F HA 0.274 4.805 4.527 0.007 0.000 0.331 211 F C 0.883 176.662 175.800 -0.035 0.000 1.085 211 F CA -0.471 57.420 58.000 -0.183 0.000 1.028 211 F CB 1.775 40.457 39.000 -0.529 0.000 1.177 211 F HN 0.545 nan 8.300 nan 0.000 0.487 212 S N 0.881 116.662 115.700 0.135 0.000 2.585 212 S HA 0.839 5.315 4.470 0.010 0.000 0.273 212 S C 0.028 174.672 174.600 0.073 0.000 1.339 212 S CA 0.182 58.451 58.200 0.114 0.000 1.028 212 S CB 1.253 64.471 63.200 0.029 0.000 0.906 212 S HN 1.198 nan 8.310 nan 0.000 0.528 213 G N 0.688 109.478 108.800 -0.017 0.000 2.335 213 G HA2 0.168 4.133 3.960 0.010 0.000 0.291 213 G HA3 0.168 4.133 3.960 0.010 0.000 0.291 213 G C -0.533 174.257 174.900 -0.184 0.000 1.261 213 G CA -0.563 44.476 45.100 -0.101 0.000 0.871 213 G HN 0.660 nan 8.290 nan 0.000 0.491 214 N N -0.569 118.003 118.700 -0.214 0.000 2.268 214 N HA 0.169 4.915 4.740 0.010 0.000 0.204 214 N C 0.755 176.109 175.510 -0.260 0.000 1.124 214 N CA -0.040 52.897 53.050 -0.189 0.000 0.838 214 N CB 0.071 38.471 38.487 -0.145 0.000 0.994 214 N HN 0.306 nan 8.380 nan 0.000 0.489 215 L N 0.612 121.569 121.223 -0.443 0.000 2.910 215 L HA 0.203 4.549 4.340 0.010 0.000 0.252 215 L C -0.036 176.664 176.870 -0.284 0.000 1.195 215 L CA -0.148 54.460 54.840 -0.387 0.000 1.003 215 L CB 0.171 41.972 42.059 -0.429 0.000 1.328 215 L HN 0.133 nan 8.230 nan 0.000 0.540 216 Y N -0.923 119.356 120.300 -0.036 0.000 2.507 216 Y HA 0.310 4.865 4.550 0.009 0.000 0.254 216 Y C 2.099 178.015 175.900 0.028 0.000 1.171 216 Y CA -0.572 57.519 58.100 -0.016 0.000 1.238 216 Y CB -0.436 37.991 38.460 -0.054 0.000 1.148 216 Y HN 0.070 nan 8.280 nan 0.000 0.525 217 G N 2.131 110.995 108.800 0.107 0.000 2.553 217 G HA2 -0.267 3.699 3.960 0.010 0.000 0.218 217 G HA3 -0.267 3.699 3.960 0.010 0.000 0.218 217 G C -0.519 174.402 174.900 0.034 0.000 1.195 217 G CA 1.112 46.244 45.100 0.053 0.000 0.779 217 G HN 0.276 nan 8.290 nan 0.000 0.577 218 P HA -0.013 nan 4.420 nan 0.000 0.221 218 P C 1.520 178.761 177.300 -0.098 0.000 1.150 218 P CA 0.395 63.465 63.100 -0.050 0.000 0.800 218 P CB -0.098 31.581 31.700 -0.035 0.000 0.787 219 F N 1.002 120.871 119.950 -0.135 0.000 2.126 219 F HA -0.182 4.351 4.527 0.011 0.000 0.299 219 F C 2.196 177.873 175.800 -0.205 0.000 1.096 219 F CA 1.537 59.430 58.000 -0.178 0.000 1.255 219 F CB -0.273 38.684 39.000 -0.072 0.000 0.997 219 F HN -0.288 nan 8.300 nan 0.000 0.479 220 R N 0.269 120.763 120.500 -0.009 0.000 2.120 220 R HA -0.163 4.182 4.340 0.010 0.000 0.234 220 R C 1.830 177.986 176.300 -0.241 0.000 1.123 220 R CA 1.653 57.693 56.100 -0.100 0.000 0.975 220 R CB -0.435 29.861 30.300 -0.006 0.000 0.866 220 R HN 0.347 nan 8.270 nan 0.000 0.446 221 D N 0.119 120.369 120.400 -0.250 0.000 2.117 221 D HA -0.100 4.546 4.640 0.010 0.000 0.198 221 D C 1.761 177.803 176.300 -0.430 0.000 0.982 221 D CA 1.464 55.295 54.000 -0.281 0.000 0.828 221 D CB -0.259 40.403 40.800 -0.230 0.000 0.967 221 D HN 0.245 nan 8.370 nan 0.000 0.464 222 A N 0.830 123.259 122.820 -0.651 0.000 1.898 222 A HA 0.080 4.406 4.320 0.010 0.000 0.216 222 A C 2.136 179.203 177.584 -0.860 0.000 1.181 222 A CA 1.930 53.394 52.037 -0.954 0.000 0.620 222 A CB -0.332 17.617 19.000 -1.752 0.000 0.819 222 A HN 0.239 nan 8.150 nan 0.000 0.442 223 A N -2.342 119.957 122.820 -0.868 0.000 2.348 223 A HA 0.364 4.690 4.320 0.010 0.000 0.224 223 A C 1.028 178.390 177.584 -0.371 0.000 1.227 223 A CA 0.568 52.243 52.037 -0.602 0.000 0.885 223 A CB -1.004 17.455 19.000 -0.902 0.000 0.933 223 A HN 0.959 nan 8.150 nan 0.000 0.506 224 C N 0.794 119.894 119.300 -0.333 0.000 3.899 224 C HA -0.138 4.328 4.460 0.010 0.000 0.297 224 C C 1.582 176.465 174.990 -0.178 0.000 1.371 224 C CA 0.892 59.778 59.018 -0.221 0.000 2.088 224 C CB -3.129 24.497 27.740 -0.190 0.000 1.346 224 C HN 0.934 nan 8.230 nan 0.000 0.658 225 S N -1.982 113.626 115.700 -0.154 0.000 2.663 225 S HA 0.561 5.037 4.470 0.010 0.000 0.243 225 S C 0.459 175.029 174.600 -0.049 0.000 1.009 225 S CA 0.479 58.630 58.200 -0.082 0.000 0.988 225 S CB 0.337 63.541 63.200 0.006 0.000 0.896 225 S HN 1.434 nan 8.310 nan 0.000 0.502 226 A N 3.029 125.809 122.820 -0.066 0.000 2.440 226 A HA 0.612 4.938 4.320 0.010 0.000 0.251 226 A C -2.376 175.156 177.584 -0.087 0.000 1.089 226 A CA -1.159 50.844 52.037 -0.057 0.000 0.779 226 A CB -0.396 18.572 19.000 -0.053 0.000 1.022 226 A HN 0.391 nan 8.150 nan 0.000 0.492 227 P HA 0.227 nan 4.420 nan 0.000 0.272 227 P C -0.459 176.754 177.300 -0.144 0.000 1.230 227 P CA -0.138 62.804 63.100 -0.262 0.000 0.788 227 P CB 0.731 32.195 31.700 -0.394 0.000 0.949 228 S N 1.792 117.426 115.700 -0.110 0.000 2.448 228 S HA 0.341 4.817 4.470 0.010 0.000 0.320 228 S C -0.799 173.851 174.600 0.085 0.000 1.071 228 S CA -0.460 57.749 58.200 0.015 0.000 1.113 228 S CB -0.918 62.322 63.200 0.067 0.000 0.972 228 S HN 0.559 nan 8.310 nan 0.000 0.465 229 N N 2.290 121.031 118.700 0.070 0.000 2.883 229 N HA 0.025 4.770 4.740 0.010 0.000 0.277 229 N C 0.011 175.623 175.510 0.169 0.000 1.707 229 N CA 0.657 53.767 53.050 0.101 0.000 1.494 229 N CB -1.014 37.534 38.487 0.101 0.000 0.821 229 N HN 1.136 nan 8.380 nan 0.000 0.482 230 G N 1.088 109.963 108.800 0.124 0.000 2.548 230 G HA2 0.080 4.045 3.960 0.010 0.000 0.208 230 G HA3 0.080 4.045 3.960 0.010 0.000 0.208 230 G C -1.292 173.694 174.900 0.144 0.000 1.308 230 G CA 0.086 45.274 45.100 0.146 0.000 0.924 230 G HN 0.904 nan 8.290 nan 0.000 0.540 231 D N -1.594 118.908 120.400 0.169 0.000 2.867 231 D HA 0.674 5.320 4.640 0.010 0.000 0.308 231 D C 0.646 177.026 176.300 0.134 0.000 1.202 231 D CA -0.955 53.116 54.000 0.118 0.000 1.035 231 D CB 0.514 41.341 40.800 0.044 0.000 1.427 231 D HN 0.365 nan 8.370 nan 0.000 0.570 232 R N 0.179 120.650 120.500 -0.049 0.000 2.466 232 R HA 0.197 4.543 4.340 0.010 0.000 0.279 232 R C 0.518 176.545 176.300 -0.455 0.000 0.976 232 R CA -0.133 55.721 56.100 -0.409 0.000 1.081 232 R CB -0.120 29.855 30.300 -0.540 0.000 1.215 232 R HN 0.354 nan 8.270 nan 0.000 0.546 233 K N 0.037 120.343 120.400 -0.156 0.000 2.442 233 K HA -0.012 4.314 4.320 0.010 0.000 0.198 233 K C 1.038 177.611 176.600 -0.045 0.000 1.042 233 K CA 0.660 56.896 56.287 -0.086 0.000 0.958 233 K CB 0.061 32.552 32.500 -0.015 0.000 0.766 233 K HN 0.105 nan 8.250 nan 0.000 0.474 234 C N 0.140 119.443 119.300 0.006 0.000 2.697 234 C HA 0.080 4.546 4.460 0.010 0.000 0.267 234 C C 1.554 176.657 174.990 0.189 0.000 1.278 234 C CA -0.347 58.730 59.018 0.099 0.000 1.708 234 C CB -0.853 26.966 27.740 0.131 0.000 1.860 234 C HN 0.546 nan 8.230 nan 0.000 0.589 235 Y N -1.508 118.789 120.300 -0.004 0.000 2.723 235 Y HA 0.357 4.912 4.550 0.009 0.000 0.272 235 Y C 0.865 176.741 175.900 -0.039 0.000 1.142 235 Y CA -0.670 57.417 58.100 -0.022 0.000 1.217 235 Y CB -1.145 37.301 38.460 -0.023 0.000 1.391 235 Y HN 0.035 nan 8.280 nan 0.000 0.479 236 Q N 2.296 121.920 119.800 -0.293 0.000 2.361 236 Q HA 0.261 4.607 4.340 0.010 0.000 0.276 236 Q C -0.534 175.384 176.000 -0.137 0.000 1.022 236 Q CA -0.089 55.594 55.803 -0.201 0.000 0.898 236 Q CB 1.078 29.676 28.738 -0.233 0.000 1.246 236 Q HN 0.332 nan 8.270 nan 0.000 0.410 237 L N 4.382 125.480 121.223 -0.208 0.000 2.439 237 L HA 0.231 4.576 4.340 0.010 0.000 0.269 237 L C -1.967 174.918 176.870 0.025 0.000 1.179 237 L CA -2.059 52.667 54.840 -0.191 0.000 0.828 237 L CB 0.071 41.790 42.059 -0.566 0.000 1.106 237 L HN 0.388 nan 8.230 nan 0.000 0.467 238 P HA 0.107 nan 4.420 nan 0.000 0.271 238 P C -2.233 175.285 177.300 0.364 0.000 1.216 238 P CA -1.449 61.757 63.100 0.178 0.000 0.771 238 P CB 0.255 32.029 31.700 0.124 0.000 0.864 239 P HA -0.206 nan 4.420 nan 0.000 0.217 239 P C 1.207 178.658 177.300 0.252 0.000 1.151 239 P CA 2.105 65.406 63.100 0.334 0.000 0.849 239 P CB -0.352 31.484 31.700 0.227 0.000 0.787 240 A N -0.762 122.174 122.820 0.193 0.000 2.238 240 A HA 0.219 4.545 4.320 0.010 0.000 0.208 240 A C 1.660 179.352 177.584 0.180 0.000 1.177 240 A CA 0.672 52.796 52.037 0.144 0.000 0.804 240 A CB -1.130 17.928 19.000 0.097 0.000 0.823 240 A HN 0.243 nan 8.150 nan 0.000 0.482 241 G N -0.224 108.734 108.800 0.264 0.000 3.213 241 G HA2 0.238 4.204 3.960 0.010 0.000 0.263 241 G HA3 0.238 4.204 3.960 0.010 0.000 0.263 241 G C 0.850 175.910 174.900 0.266 0.000 0.829 241 G CA -0.073 45.162 45.100 0.226 0.000 1.983 241 G HN 0.524 nan 8.290 nan 0.000 0.616 242 R N 0.699 121.331 120.500 0.219 0.000 2.083 242 R HA -0.101 4.244 4.340 0.010 0.000 0.237 242 R C 2.602 178.989 176.300 0.146 0.000 1.137 242 R CA 1.890 58.110 56.100 0.201 0.000 0.951 242 R CB -0.444 29.938 30.300 0.137 0.000 0.851 242 R HN 0.433 nan 8.270 nan 0.000 0.434 243 G N 1.123 109.986 108.800 0.106 0.000 2.446 243 G HA2 -0.264 3.702 3.960 0.010 0.000 0.217 243 G HA3 -0.264 3.702 3.960 0.010 0.000 0.217 243 G C 1.495 176.434 174.900 0.064 0.000 1.168 243 G CA 0.906 46.051 45.100 0.075 0.000 0.771 243 G HN 0.266 nan 8.290 nan 0.000 0.551 244 L N 0.649 121.911 121.223 0.065 0.000 2.046 244 L HA -0.067 4.279 4.340 0.010 0.000 0.208 244 L C 3.437 180.315 176.870 0.012 0.000 1.077 244 L CA 1.085 55.944 54.840 0.032 0.000 0.747 244 L CB -0.404 41.668 42.059 0.022 0.000 0.896 244 L HN 0.312 nan 8.230 nan 0.000 0.432 245 A N 0.063 122.907 122.820 0.040 0.000 1.902 245 A HA -0.218 4.108 4.320 0.010 0.000 0.217 245 A C 2.370 179.985 177.584 0.051 0.000 1.181 245 A CA 1.572 53.622 52.037 0.022 0.000 0.623 245 A CB -0.484 18.630 19.000 0.189 0.000 0.818 245 A HN 0.325 nan 8.150 nan 0.000 0.443 246 R N -0.739 119.806 120.500 0.075 0.000 2.091 246 R HA -0.110 4.236 4.340 0.010 0.000 0.238 246 R C 2.460 178.783 176.300 0.038 0.000 1.136 246 R CA 1.691 57.828 56.100 0.062 0.000 0.959 246 R CB -0.300 30.038 30.300 0.064 0.000 0.856 246 R HN 0.500 nan 8.270 nan 0.000 0.437 247 R N 0.133 120.651 120.500 0.031 0.000 2.092 247 R HA -0.031 4.315 4.340 0.010 0.000 0.231 247 R C 2.315 178.621 176.300 0.011 0.000 1.119 247 R CA 1.220 57.332 56.100 0.020 0.000 0.970 247 R CB -0.282 30.029 30.300 0.018 0.000 0.864 247 R HN 0.206 nan 8.270 nan 0.000 0.440 248 A N 1.122 123.942 122.820 0.001 0.000 1.930 248 A HA -0.103 4.223 4.320 0.010 0.000 0.217 248 A C 2.125 179.711 177.584 0.003 0.000 1.175 248 A CA 1.055 53.086 52.037 -0.010 0.000 0.627 248 A CB -0.401 18.575 19.000 -0.041 0.000 0.815 248 A HN 0.159 nan 8.150 nan 0.000 0.443 249 L N -0.927 120.305 121.223 0.014 0.000 2.027 249 L HA -0.175 4.171 4.340 0.010 0.000 0.206 249 L C 2.679 179.560 176.870 0.018 0.000 1.074 249 L CA 1.666 56.520 54.840 0.023 0.000 0.745 249 L CB -0.421 41.661 42.059 0.038 0.000 0.898 249 L HN 0.419 nan 8.230 nan 0.000 0.433 250 E N 0.699 120.910 120.200 0.018 0.000 2.051 250 E HA -0.264 4.092 4.350 0.010 0.000 0.192 250 E C 2.206 178.811 176.600 0.008 0.000 0.991 250 E CA 1.533 57.941 56.400 0.014 0.000 0.799 250 E CB -0.145 29.564 29.700 0.015 0.000 0.748 250 E HN 0.228 nan 8.360 nan 0.000 0.449 251 R N 0.159 120.663 120.500 0.007 0.000 2.080 251 R HA -0.180 4.166 4.340 0.010 0.000 0.236 251 R C 1.500 177.801 176.300 0.002 0.000 1.137 251 R CA 2.165 58.267 56.100 0.004 0.000 0.943 251 R CB -0.449 29.853 30.300 0.003 0.000 0.846 251 R HN 0.146 nan 8.270 nan 0.000 0.431 252 D N 0.162 120.565 120.400 0.005 0.000 2.178 252 D HA -0.138 4.508 4.640 0.010 0.000 0.202 252 D C 1.978 178.276 176.300 -0.004 0.000 0.974 252 D CA 1.068 55.071 54.000 0.005 0.000 0.841 252 D CB -0.146 40.663 40.800 0.015 0.000 0.953 252 D HN 0.292 nan 8.370 nan 0.000 0.478 253 M N 0.179 119.777 119.600 -0.003 0.000 2.073 253 M HA -0.204 4.281 4.480 0.010 0.000 0.258 253 M C 2.297 178.588 176.300 -0.016 0.000 1.070 253 M CA 1.222 56.515 55.300 -0.012 0.000 1.103 253 M CB -0.264 32.334 32.600 -0.003 0.000 1.321 253 M HN -0.013 nan 8.290 nan 0.000 0.405 254 S N -0.033 115.662 115.700 -0.009 0.000 2.399 254 S HA -0.150 4.326 4.470 0.010 0.000 0.231 254 S C 1.378 175.971 174.600 -0.012 0.000 1.022 254 S CA 1.307 59.502 58.200 -0.009 0.000 0.983 254 S CB -0.233 62.965 63.200 -0.004 0.000 0.803 254 S HN 0.506 nan 8.310 nan 0.000 0.480 255 E N -0.513 119.680 120.200 -0.012 0.000 2.489 255 E HA 0.225 4.581 4.350 0.010 0.000 0.193 255 E C 1.090 177.678 176.600 -0.020 0.000 1.057 255 E CA 0.355 56.747 56.400 -0.013 0.000 0.866 255 E CB 0.161 29.856 29.700 -0.009 0.000 0.916 255 E HN 0.656 nan 8.360 nan 0.000 0.500 256 G N 0.912 109.694 108.800 -0.030 0.000 2.205 256 G HA2 -0.192 3.774 3.960 0.010 0.000 0.180 256 G HA3 -0.192 3.774 3.960 0.010 0.000 0.180 256 G C 0.366 175.221 174.900 -0.075 0.000 1.004 256 G CA -0.287 44.785 45.100 -0.046 0.000 0.670 256 G HN 0.381 nan 8.290 nan 0.000 0.496 257 A N 0.609 123.390 122.820 -0.065 0.000 2.546 257 A HA 0.467 4.793 4.320 0.010 0.000 0.243 257 A C 1.126 178.599 177.584 -0.185 0.000 1.063 257 A CA 1.060 53.040 52.037 -0.094 0.000 0.757 257 A CB 0.218 19.197 19.000 -0.036 0.000 0.991 257 A HN 0.251 nan 8.150 nan 0.000 0.503 258 D N 1.572 121.738 120.400 -0.391 0.000 2.333 258 D HA 0.178 4.824 4.640 0.010 0.000 0.208 258 D C 0.854 176.876 176.300 -0.464 0.000 0.984 258 D CA 1.503 55.108 54.000 -0.659 0.000 0.873 258 D CB 0.515 40.425 40.800 -1.484 0.000 0.935 258 D HN 0.721 nan 8.370 nan 0.000 0.521 259 G N 0.675 109.379 108.800 -0.161 0.000 2.677 259 G HA2 0.519 4.484 3.960 0.010 0.000 0.291 259 G HA3 0.519 4.484 3.960 0.010 0.000 0.291 259 G C -1.555 173.429 174.900 0.140 0.000 1.435 259 G CA -0.739 44.489 45.100 0.212 0.000 0.826 259 G HN 0.066 nan 8.290 nan 0.000 0.491 260 I N -2.012 118.619 120.570 0.101 0.000 2.828 260 I HA 0.799 4.975 4.170 0.010 0.000 0.302 260 I C -0.980 175.146 176.117 0.016 0.000 1.101 260 I CA -1.385 59.949 61.300 0.057 0.000 1.031 260 I CB 2.216 40.243 38.000 0.046 0.000 1.231 260 I HN 0.423 nan 8.210 nan 0.000 0.427 261 I N 4.571 125.126 120.570 -0.024 0.000 2.404 261 I HA 0.522 4.698 4.170 0.010 0.000 0.293 261 I C -0.716 175.408 176.117 0.012 0.000 0.992 261 I CA -1.134 60.120 61.300 -0.077 0.000 1.149 261 I CB 1.952 39.769 38.000 -0.304 0.000 1.315 261 I HN 0.352 nan 8.210 nan 0.000 0.446 262 V N 6.452 126.389 119.914 0.038 0.000 2.394 262 V HA 0.461 4.587 4.120 0.010 0.000 0.282 262 V C -0.151 176.024 176.094 0.136 0.000 1.031 262 V CA -0.538 61.831 62.300 0.114 0.000 0.881 262 V CB 1.487 33.392 31.823 0.136 0.000 0.982 262 V HN 0.685 nan 8.190 nan 0.000 0.451 263 K N 6.369 126.885 120.400 0.193 0.000 2.565 263 K HA 0.516 4.842 4.320 0.010 0.000 0.251 263 K C -2.984 173.734 176.600 0.196 0.000 0.956 263 K CA -1.512 54.897 56.287 0.204 0.000 0.809 263 K CB 3.007 35.636 32.500 0.215 0.000 1.267 263 K HN 0.312 nan 8.250 nan 0.000 0.438 264 P HA 0.031 nan 4.420 nan 0.000 0.291 264 P C -0.181 177.328 177.300 0.347 0.000 1.287 264 P CA -0.135 63.127 63.100 0.271 0.000 0.767 264 P CB 0.576 32.461 31.700 0.307 0.000 1.290 265 S N -3.052 112.864 115.700 0.361 0.000 3.214 265 S HA 0.017 4.492 4.470 0.010 0.000 0.182 265 S C 1.839 176.671 174.600 0.386 0.000 0.728 265 S CA 0.533 58.856 58.200 0.205 0.000 0.814 265 S CB -1.483 61.594 63.200 -0.205 0.000 0.859 265 S HN 0.292 nan 8.310 nan 0.000 0.647 266 T N 2.279 117.186 114.554 0.589 0.000 2.649 266 T HA -0.076 4.280 4.350 0.010 0.000 0.268 266 T C 1.201 175.958 174.700 0.095 0.000 1.036 266 T CA 2.016 64.345 62.100 0.382 0.000 1.157 266 T CB -0.733 68.350 68.868 0.358 0.000 0.861 266 T HN 0.359 nan 8.240 nan 0.000 0.445 267 F N -0.340 119.647 119.950 0.061 0.000 2.802 267 F HA 0.157 4.689 4.527 0.010 0.000 0.300 267 F C 0.743 176.081 175.800 -0.770 0.000 1.168 267 F CA 0.216 58.044 58.000 -0.287 0.000 1.433 267 F CB -0.186 38.643 39.000 -0.284 0.000 1.115 267 F HN 0.247 nan 8.300 nan 0.000 0.582 268 Y N -1.682 118.664 120.300 0.077 0.000 2.721 268 Y HA 0.261 4.816 4.550 0.008 0.000 0.251 268 Y C 1.317 177.236 175.900 0.031 0.000 1.136 268 Y CA -0.409 57.670 58.100 -0.035 0.000 1.142 268 Y CB -0.344 38.051 38.460 -0.108 0.000 1.212 268 Y HN -0.089 nan 8.280 nan 0.000 0.565 269 L N 0.627 121.909 121.223 0.098 0.000 2.127 269 L HA -0.263 4.083 4.340 0.010 0.000 0.211 269 L C 2.207 179.129 176.870 0.087 0.000 1.089 269 L CA 1.813 56.722 54.840 0.115 0.000 0.757 269 L CB -0.265 41.842 42.059 0.080 0.000 0.899 269 L HN 0.448 nan 8.230 nan 0.000 0.434 270 D N 0.426 120.855 120.400 0.049 0.000 2.149 270 D HA -0.227 4.419 4.640 0.010 0.000 0.198 270 D C 1.992 178.349 176.300 0.095 0.000 0.990 270 D CA 1.273 55.304 54.000 0.052 0.000 0.839 270 D CB -0.220 40.593 40.800 0.022 0.000 0.948 270 D HN 0.282 nan 8.370 nan 0.000 0.460 271 I N 0.750 121.405 120.570 0.142 0.000 2.439 271 I HA -0.125 4.051 4.170 0.010 0.000 0.251 271 I C 2.655 178.871 176.117 0.165 0.000 1.139 271 I CA 0.569 61.986 61.300 0.196 0.000 1.438 271 I CB -0.741 37.453 38.000 0.325 0.000 1.085 271 I HN 0.034 nan 8.210 nan 0.000 0.427 272 M N 0.083 119.773 119.600 0.150 0.000 2.117 272 M HA -0.221 4.264 4.480 0.010 0.000 0.262 272 M C 2.379 178.734 176.300 0.090 0.000 1.065 272 M CA 1.598 56.967 55.300 0.115 0.000 1.114 272 M CB -0.480 32.187 32.600 0.111 0.000 1.361 272 M HN 0.057 nan 8.290 nan 0.000 0.408 273 R N 1.055 121.606 120.500 0.085 0.000 2.081 273 R HA -0.132 4.214 4.340 0.010 0.000 0.235 273 R C 1.491 177.829 176.300 0.063 0.000 1.131 273 R CA 1.793 57.932 56.100 0.065 0.000 0.960 273 R CB -0.833 29.500 30.300 0.054 0.000 0.856 273 R HN 0.297 nan 8.270 nan 0.000 0.436 274 D N 0.027 120.473 120.400 0.076 0.000 2.104 274 D HA -0.138 4.507 4.640 0.010 0.000 0.194 274 D C 1.649 177.990 176.300 0.068 0.000 0.994 274 D CA 1.928 55.972 54.000 0.074 0.000 0.830 274 D CB -0.343 40.514 40.800 0.094 0.000 0.959 274 D HN 0.371 nan 8.370 nan 0.000 0.452 275 A N 0.847 123.714 122.820 0.078 0.000 1.972 275 A HA -0.175 4.150 4.320 0.010 0.000 0.219 275 A C 2.279 179.895 177.584 0.053 0.000 1.169 275 A CA 2.262 54.340 52.037 0.067 0.000 0.635 275 A CB -0.587 18.458 19.000 0.075 0.000 0.810 275 A HN 0.329 nan 8.150 nan 0.000 0.446 276 S N -0.364 115.367 115.700 0.052 0.000 2.474 276 S HA -0.109 4.366 4.470 0.010 0.000 0.235 276 S C 1.432 176.054 174.600 0.035 0.000 0.997 276 S CA 1.219 59.444 58.200 0.042 0.000 0.949 276 S CB -0.196 63.029 63.200 0.042 0.000 0.766 276 S HN 0.602 nan 8.310 nan 0.000 0.517 277 E N 1.648 121.870 120.200 0.037 0.000 2.057 277 E HA 0.177 4.533 4.350 0.010 0.000 0.190 277 E C 2.180 178.797 176.600 0.029 0.000 0.969 277 E CA 0.718 57.136 56.400 0.031 0.000 0.812 277 E CB -0.586 29.133 29.700 0.031 0.000 0.777 277 E HN 0.552 nan 8.360 nan 0.000 0.455 278 I N 0.871 121.462 120.570 0.034 0.000 2.179 278 I HA -0.215 3.961 4.170 0.010 0.000 0.242 278 I C 1.416 177.549 176.117 0.026 0.000 1.088 278 I CA 0.890 62.208 61.300 0.030 0.000 1.357 278 I CB -0.083 37.938 38.000 0.036 0.000 1.051 278 I HN 0.011 nan 8.210 nan 0.000 0.409 279 C N 1.907 121.225 119.300 0.030 0.000 2.352 279 C HA 0.120 4.586 4.460 0.010 0.000 0.321 279 C C 2.109 177.115 174.990 0.025 0.000 1.407 279 C CA -0.845 58.188 59.018 0.026 0.000 1.783 279 C CB -1.727 26.032 27.740 0.031 0.000 2.698 279 C HN 0.459 nan 8.230 nan 0.000 0.555 280 K N 0.202 120.616 120.400 0.023 0.000 2.211 280 K HA -0.145 4.181 4.320 0.010 0.000 0.204 280 K C 0.600 177.212 176.600 0.019 0.000 1.047 280 K CA 1.608 57.908 56.287 0.021 0.000 0.935 280 K CB -0.072 32.439 32.500 0.018 0.000 0.728 280 K HN 0.316 nan 8.250 nan 0.000 0.452 281 D N 0.719 121.129 120.400 0.016 0.000 2.340 281 D HA 0.143 4.789 4.640 0.010 0.000 0.220 281 D C 0.208 176.519 176.300 0.018 0.000 1.039 281 D CA 0.380 54.389 54.000 0.014 0.000 0.866 281 D CB 0.208 41.013 40.800 0.007 0.000 0.913 281 D HN 0.214 nan 8.370 nan 0.000 0.523 282 L N 0.893 122.131 121.223 0.025 0.000 2.342 282 L HA 0.398 4.743 4.340 0.010 0.000 0.271 282 L C -2.356 174.551 176.870 0.061 0.000 1.008 282 L CA -2.165 52.699 54.840 0.040 0.000 0.818 282 L CB 1.844 43.919 42.059 0.028 0.000 1.296 282 L HN -0.398 nan 8.230 nan 0.000 0.427 283 P HA 0.166 nan 4.420 nan 0.000 0.265 283 P C -0.864 176.479 177.300 0.072 0.000 1.193 283 P CA 0.345 63.496 63.100 0.084 0.000 0.765 283 P CB 0.468 32.239 31.700 0.118 0.000 0.823 284 I N 2.877 123.468 120.570 0.035 0.000 2.404 284 I HA 0.343 4.519 4.170 0.010 0.000 0.293 284 I C -0.096 176.013 176.117 -0.013 0.000 0.992 284 I CA -0.641 60.672 61.300 0.022 0.000 1.149 284 I CB 1.577 39.595 38.000 0.029 0.000 1.315 284 I HN 0.326 nan 8.210 nan 0.000 0.446 285 C N 5.941 125.219 119.300 -0.037 0.000 2.408 285 C HA 0.839 5.305 4.460 0.010 0.000 0.321 285 C C 0.365 175.283 174.990 -0.121 0.000 1.245 285 C CA -0.314 58.647 59.018 -0.096 0.000 1.523 285 C CB 0.442 28.106 27.740 -0.127 0.000 2.178 285 C HN 0.853 nan 8.230 nan 0.000 0.488 286 A N 4.986 127.684 122.820 -0.204 0.000 2.301 286 A HA 0.534 4.859 4.320 0.010 0.000 0.298 286 A C -1.118 176.292 177.584 -0.290 0.000 1.185 286 A CA -0.256 51.584 52.037 -0.329 0.000 0.830 286 A CB 0.275 18.803 19.000 -0.786 0.000 1.112 286 A HN 1.003 nan 8.150 nan 0.000 0.508 287 Y N 2.932 123.078 120.300 -0.256 0.000 2.417 287 Y HA 0.213 4.768 4.550 0.009 0.000 0.336 287 Y C 0.494 176.363 175.900 -0.052 0.000 0.961 287 Y CA -0.447 57.569 58.100 -0.140 0.000 1.215 287 Y CB 0.489 38.924 38.460 -0.042 0.000 1.120 287 Y HN 0.797 nan 8.280 nan 0.000 0.499 288 H N 7.049 126.194 119.070 0.125 0.000 3.157 288 H HA 0.225 4.787 4.556 0.009 0.000 0.260 288 H C -0.250 175.409 175.328 0.552 0.000 1.232 288 H CA -0.439 55.775 56.048 0.276 0.000 1.488 288 H CB 0.144 30.087 29.762 0.303 0.000 1.548 288 H HN 0.631 nan 8.280 nan 0.000 0.487 289 V N 2.470 122.594 119.914 0.350 0.000 3.336 289 V HA 0.058 4.184 4.120 0.010 0.000 0.304 289 V C 1.529 177.865 176.094 0.403 0.000 1.073 289 V CA 0.187 62.714 62.300 0.379 0.000 1.074 289 V CB 1.213 33.156 31.823 0.201 0.000 1.161 289 V HN 0.813 nan 8.190 nan 0.000 0.460 290 S N 1.265 117.222 115.700 0.429 0.000 2.374 290 S HA -0.124 4.352 4.470 0.010 0.000 0.227 290 S C 1.856 176.584 174.600 0.213 0.000 1.037 290 S CA 1.541 59.894 58.200 0.255 0.000 1.024 290 S CB -1.430 61.874 63.200 0.173 0.000 0.861 290 S HN 1.539 nan 8.310 nan 0.000 0.456 291 G N 1.107 109.986 108.800 0.133 0.000 2.421 291 G HA2 -0.023 3.943 3.960 0.010 0.000 0.217 291 G HA3 -0.023 3.943 3.960 0.010 0.000 0.217 291 G C 1.371 176.313 174.900 0.071 0.000 1.143 291 G CA 0.550 45.681 45.100 0.053 0.000 0.784 291 G HN 0.633 nan 8.290 nan 0.000 0.541 292 E N -0.637 119.613 120.200 0.083 0.000 2.072 292 E HA -0.136 4.220 4.350 0.010 0.000 0.191 292 E C 1.982 178.673 176.600 0.152 0.000 0.985 292 E CA 0.878 57.359 56.400 0.137 0.000 0.801 292 E CB -0.273 29.521 29.700 0.156 0.000 0.750 292 E HN 0.592 nan 8.360 nan 0.000 0.452 293 Y N 1.191 121.465 120.300 -0.042 0.000 2.097 293 Y HA -0.273 4.283 4.550 0.009 0.000 0.282 293 Y C 2.285 178.358 175.900 0.288 0.000 1.152 293 Y CA 1.723 59.944 58.100 0.202 0.000 1.136 293 Y CB -0.239 38.412 38.460 0.319 0.000 0.975 293 Y HN 0.007 nan 8.280 nan 0.000 0.498 294 A N 0.610 123.516 122.820 0.143 0.000 1.972 294 A HA -0.222 4.104 4.320 0.010 0.000 0.219 294 A C 2.414 180.036 177.584 0.063 0.000 1.169 294 A CA 1.703 53.757 52.037 0.028 0.000 0.635 294 A CB -0.924 18.105 19.000 0.049 0.000 0.810 294 A HN 0.734 nan 8.150 nan 0.000 0.446 295 M N -0.392 119.268 119.600 0.100 0.000 2.117 295 M HA -0.118 4.368 4.480 0.010 0.000 0.262 295 M C 1.831 178.203 176.300 0.119 0.000 1.065 295 M CA 1.677 57.044 55.300 0.111 0.000 1.114 295 M CB -0.294 32.398 32.600 0.153 0.000 1.361 295 M HN 0.420 nan 8.290 nan 0.000 0.408 296 L N -0.997 120.312 121.223 0.144 0.000 2.017 296 L HA -0.261 4.085 4.340 0.010 0.000 0.208 296 L C 2.686 179.555 176.870 -0.001 0.000 1.073 296 L CA 1.216 56.115 54.840 0.099 0.000 0.745 296 L CB -1.452 40.704 42.059 0.162 0.000 0.894 296 L HN 0.439 nan 8.230 nan 0.000 0.432 297 H N -0.138 118.900 119.070 -0.053 0.000 2.321 297 H HA -0.116 4.446 4.556 0.010 0.000 0.300 297 H C 2.291 177.601 175.328 -0.030 0.000 1.087 297 H CA 1.591 57.594 56.048 -0.075 0.000 1.319 297 H CB 0.061 29.716 29.762 -0.179 0.000 1.379 297 H HN 0.355 nan 8.280 nan 0.000 0.501 298 A N 1.150 124.031 122.820 0.101 0.000 1.908 298 A HA -0.142 4.184 4.320 0.010 0.000 0.218 298 A C 2.689 180.303 177.584 0.048 0.000 1.181 298 A CA 1.901 53.974 52.037 0.061 0.000 0.627 298 A CB -0.822 18.206 19.000 0.046 0.000 0.818 298 A HN 0.453 nan 8.150 nan 0.000 0.445 299 A N -0.425 122.425 122.820 0.049 0.000 1.930 299 A HA 0.239 4.564 4.320 0.010 0.000 0.217 299 A C 2.465 180.064 177.584 0.025 0.000 1.175 299 A CA 1.861 53.921 52.037 0.038 0.000 0.627 299 A CB -0.879 18.149 19.000 0.047 0.000 0.815 299 A HN 1.025 nan 8.150 nan 0.000 0.443 300 A N -0.010 122.820 122.820 0.017 0.000 1.930 300 A HA -0.137 4.188 4.320 0.010 0.000 0.217 300 A C 1.855 179.451 177.584 0.020 0.000 1.175 300 A CA 1.562 53.601 52.037 0.004 0.000 0.627 300 A CB -0.478 18.505 19.000 -0.027 0.000 0.815 300 A HN 0.616 nan 8.150 nan 0.000 0.443 301 E N -0.730 119.493 120.200 0.038 0.000 2.204 301 E HA -0.174 4.182 4.350 0.010 0.000 0.194 301 E C 1.806 178.422 176.600 0.026 0.000 0.989 301 E CA 1.321 57.745 56.400 0.040 0.000 0.824 301 E CB -0.036 29.693 29.700 0.049 0.000 0.756 301 E HN 0.569 nan 8.360 nan 0.000 0.477 302 K N -0.343 120.070 120.400 0.023 0.000 2.426 302 K HA 0.021 4.347 4.320 0.010 0.000 0.193 302 K C 0.931 177.539 176.600 0.012 0.000 1.028 302 K CA 0.829 57.126 56.287 0.017 0.000 1.047 302 K CB 0.406 32.917 32.500 0.018 0.000 0.821 302 K HN 0.149 nan 8.250 nan 0.000 0.513 303 G N -0.192 108.614 108.800 0.011 0.000 2.143 303 G HA2 -0.256 3.710 3.960 0.010 0.000 0.249 303 G HA3 -0.256 3.710 3.960 0.010 0.000 0.249 303 G C 0.753 175.654 174.900 0.002 0.000 0.981 303 G CA 0.397 45.500 45.100 0.005 0.000 0.665 303 G HN 0.147 nan 8.290 nan 0.000 0.528 304 V N -0.430 119.488 119.914 0.006 0.000 2.343 304 V HA 0.095 4.221 4.120 0.010 0.000 0.247 304 V C 1.795 177.889 176.094 0.001 0.000 1.051 304 V CA 2.175 64.479 62.300 0.006 0.000 1.036 304 V CB -0.457 31.375 31.823 0.015 0.000 0.654 304 V HN 1.326 nan 8.190 nan 0.000 0.451 305 V N -2.428 117.486 119.914 -0.001 0.000 3.102 305 V HA 0.670 4.795 4.120 0.010 0.000 0.312 305 V C -1.167 174.914 176.094 -0.021 0.000 1.135 305 V CA -1.205 61.089 62.300 -0.010 0.000 1.022 305 V CB 2.089 33.911 31.823 -0.002 0.000 1.056 305 V HN 0.206 nan 8.190 nan 0.000 0.436 306 D N 0.807 121.185 120.400 -0.036 0.000 2.280 306 D HA 0.349 4.995 4.640 0.010 0.000 0.243 306 D C 0.735 176.994 176.300 -0.068 0.000 1.129 306 D CA -0.434 53.534 54.000 -0.053 0.000 0.848 306 D CB 1.664 42.420 40.800 -0.073 0.000 1.107 306 D HN 0.658 nan 8.370 nan 0.000 0.471 307 L N 5.087 126.271 121.223 -0.065 0.000 1.990 307 L HA -0.168 4.178 4.340 0.010 0.000 0.213 307 L C 2.088 178.886 176.870 -0.119 0.000 1.072 307 L CA 1.986 56.779 54.840 -0.078 0.000 0.755 307 L CB -0.571 41.451 42.059 -0.061 0.000 0.889 307 L HN 0.605 nan 8.230 nan 0.000 0.432 308 K N -1.680 118.576 120.400 -0.241 0.000 2.026 308 K HA -0.169 4.157 4.320 0.010 0.000 0.208 308 K C 1.879 178.265 176.600 -0.358 0.000 1.048 308 K CA 1.950 57.840 56.287 -0.663 0.000 0.929 308 K CB -0.250 31.723 32.500 -0.878 0.000 0.713 308 K HN 0.439 nan 8.250 nan 0.000 0.439 309 T N 1.519 115.940 114.554 -0.222 0.000 2.652 309 T HA -0.181 4.175 4.350 0.010 0.000 0.267 309 T C 1.777 176.458 174.700 -0.032 0.000 1.039 309 T CA 1.566 63.594 62.100 -0.119 0.000 1.153 309 T CB -0.207 68.596 68.868 -0.110 0.000 0.863 309 T HN 0.208 nan 8.240 nan 0.000 0.428 310 I N 1.115 121.664 120.570 -0.036 0.000 2.676 310 I HA 0.112 4.288 4.170 0.010 0.000 0.259 310 I C 2.369 178.507 176.117 0.035 0.000 1.194 310 I CA 0.320 61.624 61.300 0.007 0.000 1.473 310 I CB -0.563 37.447 38.000 0.016 0.000 1.096 310 I HN 0.175 nan 8.210 nan 0.000 0.443 311 A N -0.126 122.699 122.820 0.007 0.000 1.873 311 A HA -0.190 4.136 4.320 0.010 0.000 0.215 311 A C 2.154 179.765 177.584 0.044 0.000 1.186 311 A CA 1.640 53.682 52.037 0.009 0.000 0.616 311 A CB -1.179 17.805 19.000 -0.026 0.000 0.823 311 A HN 0.400 nan 8.150 nan 0.000 0.442 312 F N -0.147 119.803 119.950 -0.000 0.000 2.186 312 F HA -0.101 4.431 4.527 0.009 0.000 0.299 312 F C 2.377 178.183 175.800 0.011 0.000 1.090 312 F CA 1.764 59.819 58.000 0.092 0.000 1.307 312 F CB -0.149 38.839 39.000 -0.019 0.000 1.019 312 F HN 0.383 nan 8.300 nan 0.000 0.489 313 E N 0.221 120.497 120.200 0.128 0.000 2.031 313 E HA -0.228 4.127 4.350 0.010 0.000 0.193 313 E C 2.349 178.910 176.600 -0.065 0.000 0.994 313 E CA 1.805 58.223 56.400 0.029 0.000 0.800 313 E CB -0.113 29.590 29.700 0.004 0.000 0.752 313 E HN 0.385 nan 8.360 nan 0.000 0.447 314 S N -0.289 115.360 115.700 -0.085 0.000 2.368 314 S HA -0.209 4.267 4.470 0.010 0.000 0.225 314 S C 1.846 175.972 174.600 -0.790 0.000 1.030 314 S CA 1.461 59.490 58.200 -0.284 0.000 0.999 314 S CB -0.606 62.540 63.200 -0.090 0.000 0.844 314 S HN 0.369 nan 8.310 nan 0.000 0.459 315 H N 1.409 120.040 119.070 -0.732 0.000 2.428 315 H HA 0.211 4.773 4.556 0.010 0.000 0.296 315 H C 2.385 177.413 175.328 -0.500 0.000 1.062 315 H CA 1.466 57.002 56.048 -0.853 0.000 1.350 315 H CB -0.505 28.953 29.762 -0.507 0.000 1.403 315 H HN 0.537 nan 8.280 nan 0.000 0.533 316 Q N -0.401 119.311 119.800 -0.146 0.000 2.170 316 Q HA -0.075 4.271 4.340 0.010 0.000 0.203 316 Q C 2.495 178.435 176.000 -0.101 0.000 0.976 316 Q CA 1.077 56.846 55.803 -0.055 0.000 0.858 316 Q CB -0.130 28.630 28.738 0.036 0.000 0.907 316 Q HN 0.576 nan 8.270 nan 0.000 0.433 317 G N 0.293 108.967 108.800 -0.210 0.000 2.446 317 G HA2 -0.254 3.712 3.960 0.010 0.000 0.217 317 G HA3 -0.254 3.712 3.960 0.010 0.000 0.217 317 G C 1.083 175.970 174.900 -0.023 0.000 1.168 317 G CA 0.748 45.759 45.100 -0.148 0.000 0.771 317 G HN 0.339 nan 8.290 nan 0.000 0.551 318 F N 0.650 120.585 119.950 -0.026 0.000 2.095 318 F HA -0.055 4.477 4.527 0.008 0.000 0.298 318 F C 2.664 178.450 175.800 -0.023 0.000 1.104 318 F CA 0.405 58.383 58.000 -0.038 0.000 1.232 318 F CB -0.356 38.583 39.000 -0.102 0.000 0.987 318 F HN 0.034 nan 8.300 nan 0.000 0.475 319 L N -0.004 121.300 121.223 0.136 0.000 2.083 319 L HA -0.187 4.159 4.340 0.010 0.000 0.209 319 L C 2.610 179.515 176.870 0.058 0.000 1.083 319 L CA 1.220 56.106 54.840 0.077 0.000 0.752 319 L CB -0.772 41.315 42.059 0.046 0.000 0.899 319 L HN 0.131 nan 8.230 nan 0.000 0.433 320 R N 0.883 121.410 120.500 0.045 0.000 2.081 320 R HA -0.160 4.186 4.340 0.010 0.000 0.235 320 R C 2.130 178.456 176.300 0.043 0.000 1.131 320 R CA 1.518 57.638 56.100 0.033 0.000 0.960 320 R CB -0.177 30.131 30.300 0.013 0.000 0.856 320 R HN 0.339 nan 8.270 nan 0.000 0.436 321 A N -0.868 121.993 122.820 0.067 0.000 2.206 321 A HA 0.168 4.493 4.320 0.010 0.000 0.211 321 A C 1.362 178.988 177.584 0.069 0.000 1.158 321 A CA 1.038 53.119 52.037 0.073 0.000 0.761 321 A CB 0.009 19.071 19.000 0.104 0.000 0.801 321 A HN 0.635 nan 8.150 nan 0.000 0.473 322 G N -2.595 106.244 108.800 0.065 0.000 2.260 322 G HA2 0.205 4.171 3.960 0.010 0.000 0.179 322 G HA3 0.205 4.171 3.960 0.010 0.000 0.179 322 G C 0.424 175.353 174.900 0.049 0.000 1.002 322 G CA 0.018 45.148 45.100 0.051 0.000 0.677 322 G HN 1.396 nan 8.290 nan 0.000 0.486 323 A N 0.544 123.402 122.820 0.062 0.000 2.425 323 A HA 0.672 4.998 4.320 0.010 0.000 0.242 323 A C 1.293 178.893 177.584 0.027 0.000 1.077 323 A CA 1.013 53.074 52.037 0.039 0.000 0.781 323 A CB 0.179 19.202 19.000 0.039 0.000 1.020 323 A HN 1.214 nan 8.150 nan 0.000 0.494 324 R N 0.647 121.148 120.500 0.001 0.000 2.509 324 R HA 0.482 4.828 4.340 0.010 0.000 0.297 324 R C -0.934 175.340 176.300 -0.043 0.000 0.951 324 R CA -0.140 55.953 56.100 -0.013 0.000 1.103 324 R CB -0.106 30.187 30.300 -0.012 0.000 1.283 324 R HN 0.472 nan 8.270 nan 0.000 0.534 325 L N 1.408 122.595 121.223 -0.060 0.000 2.409 325 L HA 0.616 4.962 4.340 0.010 0.000 0.262 325 L C -0.991 175.808 176.870 -0.119 0.000 0.992 325 L CA -1.196 53.584 54.840 -0.100 0.000 0.817 325 L CB 2.804 44.784 42.059 -0.132 0.000 1.350 325 L HN 0.012 nan 8.230 nan 0.000 0.411 326 I N 2.877 123.364 120.570 -0.139 0.000 2.500 326 I HA 0.380 4.556 4.170 0.010 0.000 0.286 326 I C -0.668 175.322 176.117 -0.210 0.000 1.063 326 I CA -0.343 60.849 61.300 -0.179 0.000 1.062 326 I CB 2.287 40.223 38.000 -0.106 0.000 1.223 326 I HN 0.396 nan 8.210 nan 0.000 0.435 327 I N 5.081 125.457 120.570 -0.324 0.000 2.337 327 I HA 0.307 4.483 4.170 0.010 0.000 0.291 327 I C 0.301 176.187 176.117 -0.386 0.000 1.046 327 I CA 0.311 61.327 61.300 -0.472 0.000 1.324 327 I CB 1.165 38.608 38.000 -0.928 0.000 1.409 327 I HN 0.557 nan 8.210 nan 0.000 0.494 328 T N 4.552 118.980 114.554 -0.209 0.000 3.041 328 T HA 0.334 4.690 4.350 0.010 0.000 0.321 328 T C 0.329 175.062 174.700 0.056 0.000 1.184 328 T CA -0.414 61.708 62.100 0.036 0.000 1.050 328 T CB 0.677 69.782 68.868 0.395 0.000 1.159 328 T HN 0.403 nan 8.240 nan 0.000 0.469 329 Y N 3.203 123.634 120.300 0.218 0.000 2.571 329 Y HA 0.214 4.770 4.550 0.010 0.000 0.294 329 Y C 1.857 177.867 175.900 0.184 0.000 1.141 329 Y CA 0.443 58.575 58.100 0.053 0.000 1.308 329 Y CB -0.057 37.926 38.460 -0.796 0.000 1.002 329 Y HN 0.475 nan 8.280 nan 0.000 0.551 330 L N -0.629 120.869 121.223 0.458 0.000 2.627 330 L HA 0.142 4.488 4.340 0.010 0.000 0.232 330 L C 2.232 179.224 176.870 0.203 0.000 1.150 330 L CA 0.048 55.127 54.840 0.398 0.000 0.917 330 L CB -0.361 42.007 42.059 0.515 0.000 1.104 330 L HN 0.214 nan 8.230 nan 0.000 0.445 331 A N 1.196 124.053 122.820 0.061 0.000 1.883 331 A HA -0.127 4.199 4.320 0.010 0.000 0.217 331 A C -0.139 177.254 177.584 -0.317 0.000 1.186 331 A CA 1.632 53.594 52.037 -0.126 0.000 0.624 331 A CB -1.497 17.344 19.000 -0.264 0.000 0.822 331 A HN 0.279 nan 8.150 nan 0.000 0.444 332 P HA -0.136 nan 4.420 nan 0.000 0.215 332 P C 1.063 178.108 177.300 -0.425 0.000 1.157 332 P CA 1.572 64.405 63.100 -0.446 0.000 0.868 332 P CB -0.056 31.407 31.700 -0.396 0.000 0.788 333 E N -1.283 118.587 120.200 -0.550 0.000 2.058 333 E HA -0.165 4.191 4.350 0.010 0.000 0.194 333 E C 1.735 177.574 176.600 -1.267 0.000 0.997 333 E CA 1.297 57.002 56.400 -1.158 0.000 0.801 333 E CB -0.992 27.726 29.700 -1.636 0.000 0.746 333 E HN 0.266 nan 8.360 nan 0.000 0.450 334 F N 0.034 119.599 119.950 -0.643 0.000 2.293 334 F HA -0.062 4.471 4.527 0.011 0.000 0.300 334 F C 1.832 177.537 175.800 -0.158 0.000 1.086 334 F CA 0.615 58.458 58.000 -0.262 0.000 1.375 334 F CB -0.068 38.834 39.000 -0.165 0.000 1.045 334 F HN -0.014 nan 8.300 nan 0.000 0.516 335 L N -0.602 120.582 121.223 -0.065 0.000 2.201 335 L HA -0.191 4.155 4.340 0.010 0.000 0.212 335 L C 1.722 178.565 176.870 -0.046 0.000 1.105 335 L CA 0.868 55.679 54.840 -0.048 0.000 0.775 335 L CB -0.488 41.504 42.059 -0.111 0.000 0.913 335 L HN 0.087 nan 8.230 nan 0.000 0.440 336 D N -0.932 119.387 120.400 -0.136 0.000 2.149 336 D HA -0.128 4.518 4.640 0.010 0.000 0.206 336 D C 2.039 178.398 176.300 0.099 0.000 0.967 336 D CA 0.830 54.786 54.000 -0.073 0.000 0.848 336 D CB -0.104 40.592 40.800 -0.175 0.000 0.998 336 D HN 0.268 nan 8.370 nan 0.000 0.474 337 W N 1.387 122.715 121.300 0.046 0.000 2.374 337 W HA 0.018 4.684 4.660 0.009 0.000 0.288 337 W C 2.062 178.719 176.519 0.229 0.000 1.218 337 W CA 0.260 57.685 57.345 0.133 0.000 1.245 337 W CB -0.965 28.604 29.460 0.182 0.000 1.126 337 W HN 0.027 nan 8.180 nan 0.000 0.545 338 L N -0.007 121.485 121.223 0.449 0.000 2.552 338 L HA -0.102 4.244 4.340 0.010 0.000 0.227 338 L C 1.848 178.845 176.870 0.212 0.000 1.146 338 L CA 0.552 55.606 54.840 0.357 0.000 0.858 338 L CB -0.556 41.684 42.059 0.301 0.000 0.969 338 L HN -0.191 nan 8.230 nan 0.000 0.451 339 D N 0.643 121.145 120.400 0.171 0.000 2.084 339 D HA -0.092 4.554 4.640 0.010 0.000 0.196 339 D C 0.936 177.298 176.300 0.102 0.000 0.985 339 D CA 0.932 54.999 54.000 0.112 0.000 0.826 339 D CB -0.017 40.834 40.800 0.084 0.000 0.978 339 D HN 0.487 nan 8.370 nan 0.000 0.456 340 E N 0.000 120.269 120.200 0.115 0.000 2.725 340 E HA 0.000 4.356 4.350 0.010 0.000 0.291 340 E CA 0.000 56.446 56.400 0.077 0.000 0.976 340 E CB 0.000 29.746 29.700 0.077 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440